*bsl ano-rcc $ this file belongs to the Molcas repository $ #Hamiltonian RH_ #Nucleus PN_ #Contraction ANO #AllElectron YES ************************************************************************ * X Dummy atom * ************************************************************************ /X.ano-rcc..0s.0s. Dummy Basis Set for dummy element Options OrbitalEnergies EndOptions 0.0 0 0 0 0 /H.ano-rcc.Widmark.8s4p3d1f.6s4p3d1f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * H Hydrogen atom * * NOTE: Identical to ANO-L * * Basic primitive: Duijneveldt 7s * * Augmented: 1s with exponent 0.35x lowest exponent * * 4p eventempered with scale factor 0.35, 3 optimized for * * the average energy of SDCI H- and SCF H2 at 1.4 au * * and the fourth added as an additional diffuse * * 3d eventempered with scale factor 0.40, 2 optimized for * * the average energy of SDCI H- and SCF H2 at 1.4 au * * and the third addad as an additional diffuse * * 1f added to reach QZ quality (030607) * * * * Contraction: State Field Method Weight * * H 0.000 SCF 1.000 * * H2 0.000 SCF 1.000 * * H- 0.000 SDCI 0.001 * * H 0.100 SCF 0.001 * * * * Contraction range: 2s1p - 3s2p1d for SCF * * 3s2p1d - 4s3p2d for correlated wavefunctions * * * ************************************************************************ Options OrbitalEnergies EndOptions 1.00 3 * s-type ANO's, max 6 functions can be used 8 6 188.61445 28.276596 6.4248300 1.8150410 .59106300 .21214900 .07989100 .02796200 .00096385 -.0013119 .00242240 -.0115701 .01478099 -.0212892 .00749196 -.0103451 .02033817 -.0837154 .09403187 -.1095596 .03759541 -.0504953 .08963935 -.4451663 .53618016 -1.481826 .14339498 -.2073855 .44229071 -1.146271 -.6089639 3.0272963 .34863630 -.4350885 .57571439 2.5031871 -1.114889 -3.763086 .43829736 -.0247297 -.9802890 -1.582849 3.4820812 3.6574131 .16510661 .32252599 -.6721538 .03096569 -3.762539 -2.501237 .02102287 .70727538 1.1417685 .30862864 1.6766932 .89405394 1 -0.5000 * p-type ANO's, max 4 functions can be used 4 4 2.3050000 .80675000 .28236200 .09882700 .11279019 -.2108688 .75995011 -1.442742 .41850753 -.5943796 .16461590 2.3489914 .47000773 .08968888 -1.371014 -1.991152 .18262603 .86116340 1.0593155 .90505601 0 * d-type ANO's, max 3 functions can be used 3 3 1.8190000 .72760000 .29104000 .27051341 -.7938035 1.3082770 .55101250 -.0914252 -2.021059 .33108664 .86200334 1.2498888 0 * f-type ANO's, max 1 function can be used 1 1 0.970109 1.0 0 ************************************************************************ /He.ano-rcc.Widmark.9s4p3d2f.7s4p3d2f. P.-O. Widmark, P.-A. Malmqvist, and B. O. Roos Theor. Chim. Acta 77, 291 (1990) ************************************************************************ * He Helium atom * * NOTE: Identical to ANO-L * * Basic primitive: Duijneveldt 8s * * Augmented: 1s with exponent 0.35x lowest exponent * * 4p eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy of He and the fourth added as an * * additional diffuse. * * 3d eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy of He and the third added as an * * additional diffuse. * * 2f added to reach QZ quality (030607) * * * * Contraction: State Field Method Weight * * He 0.000 SDCI 1.000 * * He 0.100 SDCI 1.000 * * * * Contraction range: 2s1p - 3s2p1d for SCF * * 3s2p1d - max for correlated wavefunctions * * * ************************************************************************ Options OrbitalEnergies EndOptions 2.00 3 * s-type ANO's, max 7 functions can be used 9 7 1149.2705 172.04457 39.080465 11.036173 3.5641520 1.2404430 .44731600 .16420600 .05747200 .00035774 -.0005306 .00070544 -.0004722 .00093393 -.0027667 .01263588 .00277289 -.0040330 .00705199 -.0104722 .01348285 .01229885 -.0848571 .01429838 -.0225804 .03126037 -.0194099 .07393500 -.2869760 1.9186237 .05586749 -.1026255 .32197965 -.7127356 1.4706183 -.6838600 -2.949231 .16336284 -.4577114 1.0047488 -.0101329 -2.612951 2.3659098 2.8122735 .33133146 -.6059653 -1.290804 1.9343339 1.9484133 -3.803398 -2.270835 .41429728 .57131336 -.4725896 -2.541659 -.1400431 4.5215115 1.6543987 .18903228 .54758341 .95308829 .89814053 -1.398348 -3.922221 -1.000829 .00515606 .01165900 .05061692 .54395940 1.2323530 1.8739471 .36960362 1 -0.9180 * p-type ANO's, max 4 functions can be used 4 4 4.5500000 1.5925000 .55737500 .19508100 .08926060 -.1867350 .85489228 -1.393750 .38050238 -.5117345 .10926707 2.3779635 .44912372 -.1981506 -1.263812 -2.057936 .27765440 .99587976 .90243325 .91266539 0 * d-type ANO's, max 3 functions can be used 3 3 3.4000000 1.3600000 .54400000 .28055213 -.9514716 1.1961949 .56558317 .18505878 -2.010602 .30332967 .69874000 1.3544902 0 * f-type ANO's, max 2 functions can be used 2 2 1.813333 0.725333 1.0000000 0.0000000 0.0000000 1.0000000 0 ************************************************************************ /Li.ano-rcc.Roos.14s9p4d3f1g.8s7p4d2f1g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Li Lithium atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 2s or 2p orbitals. 1s correlated in CASPT2 * * Basic primitive: Duijneveldt 13s * * Augmented: 8p SCF optimized for the 2P state. * * 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for Li2 at equilibrium and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for Li2 at equilibrium and the * * third added as an additional diffuse * * 1g added to reach QZ quality (030607) * * * * Contraction: State Field Method Weight * * Li(2S) 0.000 CASPT2 1/6 * * Li(2P) 0.000 CASPT2 1/6 * * Li+ 0.000 CASPT2 1/6 * * Li2 0.000 CASPT2 1/2 * * * * Contraction range: 2s1p - 8s7p4d2f1g * * Results(eV) * * Contraction CASPT2(Li,2S) IP 2P * * DZ: 4s3p -7.4333578865 5.352 1.846 * * DZP:4s3p1d -7.4333578865 5.352 1.840 * * TZP:5s4p2d1f -7.4333709261 5.362 1.844 * * QZP:6s5p3d2f -7.4333745175 5.375 1.849 * * large:8s7p4d2f -7.4333839871 5.381 1.850 * * Primitive: -7.4333844949 5.381 1.850 * * Expt. 5.390 1.845 * * * * The Li dimer: CASPT2 results with 2s,2p active (2el/8 orb) with * * and without counterpoise correction (CP). Contraction: 5s4p2d * * 1s correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 2.694 2.694 2.677 2.681 2.673 * * D0(ev) 0.996 0.996 1.017 1.006 1.046 * * we(cm-1) 348 348 352 351 351 * * Comment: the primitive basis set gives D0=1.024 eV. * ************************************************************************ Options OrbitalEnergies EndOptions 3.00 4 * s-type ANO's, max 8 functions can be used 14 8 9497.9344 1416.8112 321.45994 91.124163 29.999891 11.017631 4.3728010 1.8312560 .80226100 .36264800 .11399500 .05123700 .02246800 .00786000 0.00009669 -0.00001245 0.00011649 -0.00010463 0.00018111 -0.00007921 0.00041212 -0.00030282 0.00060871 -0.00007839 0.00074119 -0.00067059 0.00115621 -0.00040184 0.00153993 -0.00010821 0.00310152 -0.00040071 0.00377577 -0.00339550 0.00614057 -0.00311184 0.01736654 -0.01796344 0.01266905 -0.00164525 0.01649026 -0.01530456 0.03156566 -0.01269411 0.04033693 -0.03355851 0.04248013 -0.00563460 0.06519880 -0.06329655 0.20190397 -0.13792511 0.67970224 -1.31291580 0.11501833 -0.01590781 0.25174747 -0.26466317 0.87900743 -0.48439714 0.50741277 1.79208540 0.23986501 -0.03612582 0.48233784 -0.44973791 -0.39456798 0.49453728 -2.78407164 0.46208290 0.35843001 -0.06459928 0.01800445 0.15356532 -1.42596207 0.74688490 2.36141386 -4.24788632 0.30485278 -0.10083218 -0.43770288 0.71922537 0.69601370 -1.00307295 0.96131261 6.59391203 0.08824262 -0.09757614 -0.15969486 0.38378890 0.77689417 -0.59897657 -2.81035443 -4.97139570 -0.00084459 0.23012159 -0.69319480 -1.39698120 0.08042488 2.95075299 2.23926803 1.99865736 -0.00794396 0.61023898 0.16003114 -0.06008417 -1.08720717 -3.03164310 -0.88012146 0.09345883 -0.00376442 0.28494061 0.59222157 0.92527450 0.47645965 0.31312423 -0.43172110 -1.21940644 -0.00008869 0.00402690 0.04582992 0.08246597 0.31597909 1.00839030 0.44949465 0.71451366 2 -2.4778 -0.1964 * p-type ANO's, max 7 functions can be used 9 7 13.119504 3.0774242 1.0988005 .43577840 .18024320 .07613330 .03254650 .01401820 .00490640 0.00152494 -0.07215630 0.11984382 -0.30915372 0.61481154 -0.89636830 0.62390850 0.00831483 -0.35895425 0.55560784 -0.59709533 0.16279677 1.23296100 -1.58885383 0.01933203 -0.21512925 0.22513006 0.60549446 -1.17473908 -0.60962212 2.90735618 0.04934293 -0.07684631 0.04223077 0.42018461 0.75127063 -0.96853951 -3.50028560 0.16235540 -0.35543491 -0.43280159 0.30745194 0.78121340 1.74142530 2.58157812 0.38475054 -0.33919977 -0.46827384 -1.01441727 -1.06287704 -0.96658827 -0.75711514 0.43361004 0.54935331 0.47817999 0.24541971 -0.02327225 -0.29340478 -0.65178013 0.12870059 0.27666889 0.28103800 0.35445602 0.52014920 0.56799318 0.68777057 -0.00101852 -0.00079257 -0.00172901 -0.00138276 -0.01258345 -0.00276772 0.01556172 0 * d-type ANO's, max 4 functions can be used 4 4 .45000000 .15750000 .05512500 .01929380 0.02689650 -0.30894060 1.21084238 -0.61203586 0.48518571 -0.72129525 -0.97061607 1.32917609 0.57737347 0.60437777 0.08356677 -1.66098453 0.05653272 0.41152708 0.45575561 1.24765300 0 * f-type ANO's, max 2 functions can be used 3 2 .24000000 .09600000 .03840000 0.36815571 -0.99722204 0.56209071 0.42999173 0.25828445 0.52415912 0 * g-type ANO's, max 1 function can be used 1 1 0.128000 1.00000000 0 ************************************************************************ /Be.ano-rcc.Roos.14s9p5d2f1g.9s8p5d2f1g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Be Beryllium atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 2s and 2p orbitals. 1s correlated in CASPT2 * * Basic primitive: Duijneveldt 13s * * Augmented: 8p SCF optimized for the 2P state. * * 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d two for 1s correlation and two for 2s * * CASPT2 optimized. * * 2f one for 1s and one for 2s exp. (4/3) times basic 3d * * 1g added to reach QZ quality (030607) * * * *Note: the second and fourth d correlates the 1s, as the second f. * * * * Contraction: State Field Method Weight * * Be(1S,s2) 0.000 CASPT2 1/6 * * Be(3P,sp) 0.000 CASPT2 1/6 * * Be+(2S,s) 0.000 CASPT2 1/6 * * Be2 0.000 CASPT2 1/2 * * * * Contraction range: 2s1p - 9s8p4d2f1g * * Results(eV) * * Contraction CASPT2(Be,1S) IP 3P * * DZ: 3s2p -14.6209994885 9.272 2.885 * * DZP:4s2p2d -14.6357167727 9.254 2.772 * * TZP:5s3p3d -14.6566319347 9.279 2.753 * * QZ2P:6s4p4d2f -14.6619553737 9.295 2.746 * * large:8s7p4d2f -14.6640801670 9.300 2.748 * * Primitive: -14.6642743199 9.300 2.750 * * Expt. 9.320 2.725 * * * * The Be dimer: CASPT2 results with 2s,2p,3s,3p active (4/16) with * * and without counterpoise correction (CP). Primitive basis set. * * 1s correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) not bound not bound 2.483 2.484 2.47 * * De(eV) 0.071 0.070 0.117 * * D0(eV) 0.057 0.056 * * deltaG(1/2)(cm-1)(cm-1) 180.8 179.9 223.8 * * Comment: A very difficult case. 2s,2p active gives only a VdW * * minimum with De=0.0091 eV and Re=4.306 A! The fifth d function * * changes the De from 0.064 to 0.070 eV. * ************************************************************************ Options OrbitalEnergies EndOptions 4.00 4 * s-type ANO's, max 9 functions can be used 14 9 22628.599 3372.3181 760.35040 211.74048 67.223468 23.372177 8.7213730 3.4680910 1.4521440 .60861500 .25768600 .10417600 .04242700 .01484900 0.00008444 -0.00001587 0.00003160 -0.00012978 0.00009804 -0.00017686 0.00012295 -0.00022301 0.00038693 0.00046015 -0.00008657 0.00017452 -0.00072750 0.00059420 -0.00095478 0.00035241 -0.00021452 -0.00037923 0.00228539 -0.00043022 0.00085374 -0.00350565 0.00254862 -0.00504525 0.00458229 -0.00985741 0.02010826 0.00964813 -0.00182508 0.00377882 -0.01640921 0.01511095 -0.02537772 0.00858380 -0.00383011 -0.01518465 0.03494470 -0.00668275 0.01436172 -0.06772717 0.07127256 -0.18240703 0.18928514 -0.44996743 1.00490015 0.10610999 -0.02095120 0.05557240 -0.32791686 0.45884604 -0.97031552 0.48144911 -0.53959884 -0.66545458 0.24582404 -0.05200309 0.13397689 -0.71017644 0.15387358 0.80201934 -1.13953698 2.34663595 -1.92277035 0.38624288 -0.09849177 0.12439952 0.15781034 -0.84042244 1.48959411 0.24986531 -2.47423071 5.39104867 0.31055261 -0.13558007 0.09501463 0.92046849 -0.60877499 -2.31223388 1.82701480 0.01556079 -7.89029856 0.06415934 -0.06429876 0.03329499 0.36199629 1.53167690 0.14950525 -3.13628983 3.39399690 8.40535631 -0.00226505 0.31254150 -1.24774132 -0.72671750 0.66812291 2.34695189 2.19287106 -5.32802544 -7.01309731 -0.00052175 0.62704686 0.03793688 -0.33712904 -2.67568620 -2.72263975 0.32402809 5.35914220 4.76809036 -0.00087575 0.21102315 1.12092557 0.57503012 1.72577907 1.15876966 -2.23077528 -3.86440377 -2.52662196 0.00012422 -0.00410467 -0.04224783 -0.02503693 -0.04993087 0.12631330 1.77719015 1.57821079 0.76582082 2 -4.7332 -0.3093 * p-type ANO's, max 8 functions can be used 9 8 33.710184 8.0576495 2.8364714 1.0999657 .44339640 .18222640 .07572410 .03168540 .01108990 0.00106996 -0.01659600 0.06486615 -0.15278219 0.32068662 -0.60161911 0.84004518 -0.72162869 0.00682855 -0.11997114 0.46611617 -0.66442783 0.66802621 0.02463304 -1.17533885 1.54593171 0.02119065 -0.13109623 0.48921216 0.18948013 -1.18194200 1.24553374 0.95450975 -2.62483394 0.05843696 0.01071632 0.13742016 0.72129469 0.08498907 -2.18499976 0.12867443 3.50109134 0.20209208 -0.23313044 -0.15589990 0.34574574 1.32129096 1.62852277 -1.65345035 -3.87763450 0.45829531 -0.71311383 -0.40942975 -0.80857242 -0.92948773 0.07851732 2.85695156 3.68535327 0.36912396 0.64725055 0.17546203 -0.03580615 -0.45895951 -1.49882579 -3.09948334 -2.94072998 0.06611471 0.57856386 0.22184080 0.37355081 0.81880234 1.43889827 2.07238735 1.67784174 0.00140516 -0.01712802 -0.00729189 -0.04164929 -0.18058287 -0.43311385 -0.63024840 -0.49202178 0 * d-type ANO's, max 5 functions can be used 5 5 16.81852 4.822230 0.601299 0.158449 0.063379 0.00066842 -0.26318854 0.28484707 -1.11567551 0.0 0.01249523 -0.75493828 0.22573362 0.91540481 0.0 0.20269417 -0.28369196 -1.07285813 -0.32440035 0.0 0.88523181 0.24471392 0.66883345 0.15688740 0.0 0.00000000 0.00000000 0.00000000 0.00000000 1.0 0 * f-type ANO's, max 2 functions can be used 2 2 12.0076090 .4115559 0.00635664 -1.00002809 0.99991733 0.01618452 0 * g-type ANO's, max 1 functions can be used 1 1 0.514444 1.0 0 ************************************************************************ /B.ano-rcc.Roos.14s9p5d3f2g.9s8p5d3f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * B Boron atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s added with exponent 0.35x lowest exponent * * 1p added with exponent 0.35x lowest exponent * * 5d optimized for core and valence correlation (2+3) * * 3f 4/3 times the valence 3d (none for core). * * 2g (1.25*f) added to reach QZ quality (030607) * * * * Active space 2s and 2p orbitals. 1s correlated in CASPT2 * * Contraction: State Field Method Weight * * B(2P,s2p) 0.000 CASPT2 1/6 * * B(4P,sp2) 0.000 CASPT2 1/6 * * B+(1S,s2) 0.000 CASPT2 1/6 * * B2 0.000 CASPT2 1/2 * * * * Contraction range: 2s1p - 9s8p5d3f2g * * Results(eV) * * Contraction CASPT2(B,2P) IP 4P * * MB: 2s1p -24.5640318629 7.559 2.933 * * DZP: 3s2p1d -24.5945773447 7.912 3.411 * * TZP:4s3p2d1f -24.6222617666 8.038 3.490 * * QZP:5s4p3d2f -24.6382868533 8.080 3.532 * * large:9s9p5d3f -24.6473134719 8.098 3.553 * * Primitive: -24.6474731395 8.102 3.564 * * Expt. 8.296 3.571 * * * * The B dimer: CASPT2 results with 2s,2p active (6/8) with * * and without counterpoise correction (CP). 9s9p5d3f basis set. * * 1s correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 1.614 1.614 1.594 1.595 1.590 * * De(eV) 2.657 2.657 2.807 2.793 * * D0(eV) 2.594 2.594 2.742 2.728 2.95+-0.60 * * omega_e(cm-1)(cm-1) 1042 1040 1051 * * Comment: Calculations with also 3p active (6/14) give * * D0=2.738 eV and Re=1.594 A! * ************************************************************************ Options OrbitalEnergies EndOptions 5.00 4 * s-type ANO's (at most 9 functions can be used 14 9 33360.217 4972.0952 1125.6417 316.49136 102.00726 36.295873 13.971410 5.7411560 2.4942680 1.1142020 .42154900 .16963300 .06853500 .02398700 0.00010397 -0.00002030 0.00002162 -0.00012822 0.00012081 -0.00009261 0.00018175 -0.00024309 0.00057577 0.00052544 -0.00010257 0.00010875 -0.00065402 0.00063922 -0.00051179 0.00087804 -0.00090973 0.00094188 0.00250906 -0.00049113 0.00052779 -0.00312618 0.00286450 -0.00221058 0.00475520 -0.00739338 0.02229719 0.01031888 -0.00202657 0.00217757 -0.01364387 0.01372166 -0.01299306 0.02150770 -0.02255121 0.01609038 0.03636633 -0.00726101 0.00833033 -0.05634840 0.05273726 -0.06957759 0.15708772 -0.29520332 0.98711804 0.10646080 -0.02197722 0.02794741 -0.24321302 0.25875575 -0.44701869 0.74607867 -0.92371406 -0.16530012 0.24039999 -0.05408428 0.07479905 -0.54441825 0.44797062 -0.22458534 -0.45636494 1.77394952 -3.31037437 0.37485812 -0.10224026 0.11371168 0.01272373 -0.14408989 0.91194903 -1.50064853 0.41611616 7.07874936 0.31000670 -0.14235952 0.20113127 0.40117541 -1.15048644 0.96315017 1.72778012 -4.39504603 -8.55833843 0.07922456 -0.04658690 -0.01036692 0.69616765 0.24105180 -2.77559376 0.61909878 6.29741813 6.71082495 -0.00494759 0.37994029 -1.21169258 0.11040689 2.02086956 1.72609929 -3.24717794 -5.98332813 -4.18637478 -0.00773712 0.58904636 0.05125891 -1.40250880 -2.39303388 0.71425453 4.53174871 4.96438070 2.64209684 -0.00150108 0.17490751 1.08448341 0.76625560 0.47956621 -2.15072483 -3.71067536 -2.95958229 -1.25510341 -0.00013333 -0.00114203 0.02776711 0.27185771 0.72990734 1.41026797 1.57677011 0.99063300 0.33394136 2 -7.6963 -0.4945 * p-type ANO's (at most 8 functions can be used 9 8 55.000000 13.366101 4.1353940 1.4812560 .60213600 .25563600 .11115100 .04764800 .01667700 0.00122980 -0.00324382 0.03458431 -0.06011407 0.12787751 -0.30910002 0.52401228 -1.10598863 0.00882738 -0.02658910 0.29668796 -0.45981858 0.61927538 -0.64591018 0.00921837 1.56721231 0.03843340 -0.06970870 0.43269708 -0.40944735 -0.24967826 1.40893622 -1.15276901 -1.82575653 0.11500318 -0.13763413 0.31851440 0.44597889 -1.17233316 -0.98348023 2.63637865 1.91252924 0.27336740 -0.58580794 0.02746970 0.81879899 1.43690812 -0.54895059 -3.72895256 -1.64969256 0.40619721 -0.17970942 -0.84449967 -1.11434397 -0.05714245 2.06849927 3.73812987 0.97380733 0.30149679 0.70518372 0.22924401 -0.12773300 -1.23628362 -2.28335724 -2.53118113 -0.11970326 0.07684809 0.32834235 0.40745768 0.67290827 0.95401125 1.06840411 0.76309806 -0.47092557 -0.00000817 0.00585674 0.02525220 0.04989968 0.08448979 0.11732823 0.26302452 0.47502543 1 -0.3109 * d-type ANO's (at most 5 functions can be used 5 5 20.272389 8.108955 0.985370 0.394148 0.1576592 0.00125052 -0.00241809 0.09181573 -0.39520330 1.35871591 -0.00804066 0.05087006 0.50857647 -0.51893805 -1.26028705 -0.17108754 0.69438282 0.92436173 1.00511836 0.47205407 -0.53238180 0.33458370 -1.51937522 -1.26591939 -0.44649938 -0.43737992 -0.91706504 0.93971102 0.68823130 0.20568327 0 * f-type ANO's (at most 3 functions can be used 3 3 1.313827 0.525530 0.210212 0.09115548 -0.45199209 1.30397585 0.64959020 -0.60383519 -1.51507389 0.39505919 1.01856482 0.84818448 0 * g-type ANO's (at most 2 functions can be used 2 2 0.656913 0.262765 1.0 0.0 0.0 1.0 0 ************************************************************************ /C.ano-rcc.Roos.14s9p4d3f2g.8s8p4d3f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * C Carbon atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third added as an additional diffuse * * 2g (1.25*f) added to reach QZ quality (030607) * * * * Contraction: State Field Method Weight * * C(3P,s2p2) 0.000 CASPT2 1/4 * * C(5S,sp3) 0.000 CASPT2 1/4 * * C+(2P,s2p) 0.000 CASPT2 1/4 * * C2 0.000 CASPT2 1/4 * * * * Contraction range: 2s1p - 8s8p4d3f2g * * Results(eV) * * Contraction CASPT2(C,3P) IP 5S * * MB: 2s1p -37.7140326807 10.64 2.945 * * DZP:3s2p1d -37.7737216272 10.91 3.806 * * TZP:4s3p2d1f -37.7872637956 11.03 4.025 * * QZP:5s4p3d2f -37.7900607360 11.05 4.075 * * large:8s7p4d3f -37.7908426648 11.05 4.092 * * Primitive: -37.7908606270 11.05 4.092 * * Expt. 11.26 4.182 * * * * The C dimer: CASPT2 results with 2s,2p active (8/8) with * * and without counterpoise correction (CP). 8s7p4d3f basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 1.253 1.253 1.247 1.248 1.243 * * De(eV) 6.199 6.199 6.397 6.370 * * D0(eV) 6.085 6.085 6.283 6.256 6.21 * * omega_e(cm-1) 1843 1843 1849 1847 1855 * * * * Basis set fixed 20141230 by POW * * * ************************************************************************ Options OrbitalEnergies EndOptions 6.00 4 * s-type ANO's (max 8 functions can be used) 14 8 50557.501 7524.7856 1694.3276 472.82279 151.71075 53.918746 20.659311 8.3839760 3.5770150 1.5471180 .61301300 .24606800 .09908700 .03468000 0.0001128874 -0.0000250742 0.0000161788 -0.0000455357 0.0001059789 -0.0002337223 0.0003415578 -0.0006400206 0.0005295373 -0.0001175945 0.0000749712 -0.0002046470 0.0005000146 -0.0011546472 0.0015697366 -0.0024479036 0.0024500383 -0.0005456275 0.0003573467 -0.0010264601 0.0022900300 -0.0048180306 0.0074831115 -0.0159523501 0.0100539847 -0.0022450771 0.0014349316 -0.0037764440 0.0095150376 -0.0225496690 0.0290165926 -0.0372785972 0.0354539806 -0.0080434718 0.0055086779 -0.0156602173 0.0330270816 -0.0639828310 0.1056576253 -0.2506200965 0.1044071086 -0.0244258871 0.0169149690 -0.0398609476 0.1002478805 -0.2286084574 0.2681028330 -0.1791819195 0.2412894918 -0.0613679118 0.0514166524 -0.1297300876 0.2221842219 -0.2557490777 0.5135966936 -1.5772268037 0.3834225483 -0.1177767835 0.1137343741 -0.1592692975 0.3220864618 -0.5242019365 -0.1021184467 5.7184285569 0.3078514393 -0.1550487783 0.2337183944 -0.4821720801 0.2408948842 2.0689771252 -3.0729237930 -8.2164445667 0.0687244299 -0.0193331686 -0.0718378257 1.0854256553 -2.8745692198 -1.1259055404 5.6454932531 7.1132676158 0.0002224445 0.3996930678 -1.0490908711 1.0468686972 3.7177783169 -1.5234592048 -6.1962604440 -4.7193061493 0.0019767489 0.5589420949 -0.0666273399 -2.5679529689 -1.7961600650 3.6308337827 5.4968144267 2.8900008029 0.0020578594 0.1711195023 1.0119993798 1.0616687974 -0.5562529043 -3.6682141859 -3.5909939703 -1.3932172689 0.0004182020 0.0074562446 0.1656046386 0.4583312911 0.9636896239 1.7535197766 1.3356713112 0.3911167762 2 -11.3276 -0.7053 * p-type ANO's (max 8 functions can be used) 9 8 83.333155 19.557611 6.0803650 2.1793170 .86515000 .36194400 .15474000 .06542900 .02290000 0.0013446560 -0.0017715885 0.0037861905 -0.0067096998 0.0160325983 -0.0256777099 0.0011923578 -0.1271056369 0.0102355550 -0.0145621810 0.0363883533 -0.0438742624 0.0186258711 -0.0576281761 0.0331246853 -1.4204789704 0.0452006710 -0.0574573357 0.1506435667 -0.3529508598 0.9038907240 -1.3169923219 0.4053865450 1.8981106324 0.1410756198 -0.2126582848 0.6668914580 -0.8475388374 -0.6624490157 2.7769648377 -1.0231532583 -1.6939507041 0.3047388085 -0.5271712924 0.1737240264 1.8580484727 -0.9421602177 -3.4573972441 1.7008746894 1.3520106188 0.3995281011 -0.0929697730 -1.2802244007 -0.9137409185 2.6278069489 3.1734295563 -2.4415135044 -0.9820831024 0.2719163432 0.6630031669 0.3963864423 -0.7767580357 -2.9682072978 -1.9856313522 3.0465039841 0.6117405307 0.0585766933 0.3360877793 0.5244641843 0.9862380406 1.5756401971 0.4403392280 -2.8927459674 -0.2806072579 -0.0001263813 0.0054695244 0.0062295092 0.0139706728 -0.0250513272 0.3974795511 1.7535665865 0.0702228828 1 -0.4354 * d-type ANO's (max 4 functions can be used) 4 4 1.9000000 .66500000 .23275000 .08146300 0.1424518048 -0.4383799723 1.1665506082 -0.6029804689 0.5591973019 -0.5926781395 -1.1805431636 1.1860981635 0.4430004380 0.8672435762 0.2758232149 -1.5620697905 0.0410665370 0.1701714938 0.4452547223 1.3069103936 0 * f-type ANO's (max 3 functions can be used) 3 3 1.2500000 .50000000 .20000000 0.3217598929 -0.7955719786 1.0846656765 0.5894204460 0.0506528708 -1.6528938208 0.2711660139 0.7726058303 1.1146806966 0 * g-type ANO's (max 2 functions can be used) 2 2 0.625000 0.250000 0.9627951097 -0.7483859121 0.0626980518 1.2178361347 0 ************************************************************************ /N.ano-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * N Nitrogen atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third added as an additional diffuse * * 2g (1.25*f) added to reach QZ quality (030607) * * * * Contraction: State Field Method Weight * * N(4S,s2p3) 0.000 CASPT2 1/4 * * N(2D,s2p3) 0.000 CASPT2 1/4 * * N+(3P,s2p2) 0.000 CASPT2 1/4 * * N2 0.000 CASPT2 1/4 * * * * Contraction range: 2s1p - 8s7p4d3f2g * * Results(eV) * * Contraction CASPT2(N,4S) IP 2D * * MB: 2s1p -54.4179544469 14.32 3.084 * * DZP: 3s2p1d -54.5151176140 14.29 2.738 * * TZP:4s3p2d1f -54.5357383725 14.38 2.494 * * QZP:5s4p3d2f -54.5406121186 14.40 2.461 * * large:8s7p4d3f -54.5418779370 14.39 2.454 * * Primitive: -54.5419048878 14.39 2.454 * * Expt. 14.54 2.384 * * * * The N dimer: CASPT2 results with 2s,2p active (8/8) with * * and without counterpoise correction (CP). 8s7p4d3f2g basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 1.103 1.103 1.102 1.102 1.097 * * De(eV) 9.236 9.236 9.744 9.709 9.91 * * D0(eV) 9.09 1 9.091 9.600 9.565 9.76 * * w_e(cm-1) 2352 2352 2343 2340 2360 * ************************************************************************ Options OrbitalEnergies EndOptions 7.00 4 * s-type ANO's, max 8 functions can be used 14 8 74761.715 11123.654 2512.6857 703.77729 225.47879 79.615810 30.237283 12.263622 5.2650860 2.3334710 .90185600 .35833600 .14109300 .04938300 0.00011826 -0.00002707 0.00001876 -0.00004944 0.00007582 -0.00019845 0.00038509 -0.00071963 0.00051729 -0.00011837 0.00008118 -0.00020734 0.00032043 -0.00092629 0.00170361 -0.00253501 0.00226666 -0.00052038 0.00036590 -0.00098676 0.00150488 -0.00355073 0.00724038 -0.01619162 0.00914529 -0.00210293 0.00144304 -0.00354228 0.00549511 -0.01713801 0.03017310 -0.03433297 0.03239343 -0.00756820 0.00553184 -0.01480997 0.02246954 -0.04629375 0.09828483 -0.25361838 0.09770793 -0.02346767 0.01724359 -0.03791568 0.05918803 -0.18520613 0.30235071 -0.15285691 0.23170368 -0.06042901 0.05279548 -0.12570554 0.18754539 -0.20645116 0.45939279 -1.74822219 0.37688989 -0.11705491 0.11528813 -0.14562395 0.20818024 -0.60788741 0.38497667 5.96579588 0.31774207 -0.15553215 0.23525939 -0.47325710 0.68908242 1.37705967 -4.02509451 -8.37442240 0.08211309 -0.02468935 -0.04896387 0.89687591 -2.95142438 0.54073010 6.08455283 6.88087642 0.00331209 0.36250545 -1.02321774 1.25975854 2.95584270 -3.28568898 -5.72112852 -4.21773591 0.00372082 0.55508450 -0.14815866 -2.53303820 -0.63542189 4.68302060 4.57890413 2.50135114 0.00316542 0.21483769 1.02155754 0.89234315 -1.46054685 -3.92434152 -2.77418964 -1.17693319 0.00045958 0.00898385 0.17240183 0.54477257 1.30730182 1.70463830 0.99596354 0.32991955 2 -15.6340 -0.9454 * p-type ANO's, max 7 functions can be used 9 7 126.66657 29.837389 9.3940380 3.4051040 1.3500000 .55769600 .23244900 .09426400 .03299200 0.00123363 -0.00146623 0.00265721 -0.00480802 0.01143981 -0.02724692 0.01148260 0.00949341 -0.01182148 0.02785593 -0.04290371 0.01738306 -0.01351039 0.00502035 0.04293962 -0.04983126 0.10179588 -0.24285598 0.63813118 -1.36800321 0.88044987 0.13629254 -0.17309042 0.50382639 -0.96689679 0.14922934 2.45337606 -1.84976099 0.29213625 -0.47323708 0.51531948 1.42757381 -1.94346544 -2.43539844 2.51799697 0.38878876 -0.20551132 -1.25011385 -0.01174627 3.14534959 1.54058001 -2.92787924 0.29468014 0.59103798 0.02506035 -1.36761749 -2.80443021 -0.24945376 3.05420923 0.08012876 0.45117968 0.70769297 1.05460864 1.20770873 -0.77957565 -2.63360399 0.00054052 0.01367472 0.01393975 0.04493039 0.11723832 0.88417010 1.52744713 1 -0.5707 * d-type ANO's, max 4 functions can be used 4 4 2.7500000 .96250000 .33687500 .11790600 0.14730165 -0.44408434 1.13751946 -0.65117982 0.55021826 -0.59138480 -1.13805664 1.23159374 0.44525604 0.86513362 0.21203512 -1.57251290 0.04942869 0.16640483 0.49902803 1.28752711 0 * f-type ANO's, max 3 functions can be used 3 3 1.8000000 .72000000 .28800000 0.33209008 -0.81770852 1.06490976 0.56991055 0.08144264 -1.65849607 0.28683273 0.74971670 1.12632841 0 * g-type ANO's, max 2 functions can be used 2 2 0.9000000 0.3600000 0.93831502 -0.77885866 0.10169702 1.21520106 0 ************************************************************************ /O.ano-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * O Oxygen atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third added as an additional diffuse * * 2g (1.25*f) added to reach QZ quality (030607) * * * * Contraction: State Field Method Weight * * O(3P, s2p4) 0.000 CASPT2 1/5 * * O(1D, s2p4) 0.000 CASPT2 1/5 * * O+(4S, s2p3) 0.000 CASPT2 1/5 * * O-(2P, s2p5) 0.000 CASPT2 1/5 * * O2(3S_g^-) 0.000 CASPT2 1/5 * * * * Contraction range: 2s1p - 8s7p4d3f2g * * Results(eV) * * Contraction CASPT2(O,3P) IP EA 1D * * MB: 2s1p -74.8572187934 14.94 -3.771 2.191 * * DZP: 3s2p1d -74.9771645344 12.96 0.550 2.144 * * TZP:4s3p2d1f -75.0170992583 13.28 1.238 2.022 * * QZP:5s4p3d2f -75.0284224539 13.35 1.344 1.997 * * large:8s7p4d3f -75.0322791454 13.36 1.376 1.990 * * Primitive: -75.0323099508 13.36 1.375 1.990 * * Expt. 13.60 1.463 1.956 * * * * The O dimer: CASPT2 results with 2s,2p active (8/8) with * * and without counterpoise correction (CP). 8s7p4d3f basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 1.216 1.216 1.211 1.214 1.208 * * De(eV) 4.105 4.104 5.504 5.433 * * D0(eV) 4.009 4.009 5.407 5.336 5.121 * * w_e(cm-1) 1544 1544 1578 1568 1580 * ************************************************************************ Options OrbitalEnergies EndOptions 8.00 4 * s-type ANO's, max 8 functions can be used 14 8 105374.95 15679.240 3534.5447 987.36516 315.97875 111.65428 42.699451 17.395596 7.4383090 3.2228620 1.2538770 .49515500 .19166500 .06708300 0.00012386 -0.00002815 0.00002616 -0.00005058 0.00005196 -0.00010763 0.00028260 -0.00074282 0.00051201 -0.00011630 0.00010748 -0.00020024 0.00019612 -0.00052397 0.00129918 -0.00234233 0.00215291 -0.00049092 0.00045972 -0.00091952 0.00099303 -0.00154004 0.00432159 -0.01591640 0.00852844 -0.00194616 0.00179555 -0.00320240 0.00297658 -0.00999424 0.02387042 -0.02654546 0.03018049 -0.00700530 0.00667574 -0.01359974 0.01564071 -0.01742170 0.05255072 -0.25914159 0.09099702 -0.02167814 0.02053445 -0.03392296 0.03231923 -0.12514010 0.29061324 -0.10283024 0.21779364 -0.05641213 0.05828602 -0.11685462 0.16012253 -0.05984838 0.20167956 -2.13479838 0.36862457 -0.11270530 0.12129691 -0.14040275 0.15386867 -0.78330815 1.51837289 6.05081927 0.33667073 -0.15891197 0.22641475 -0.47546666 0.93886300 0.91900687 -5.38029979 -7.46850493 0.09657630 -0.03355083 -0.04238700 0.83350096 -3.16442722 1.50335971 6.65712125 5.73131339 0.00214452 0.35319028 -1.01045538 1.30186138 2.94545392 -4.17166405 -5.49075525 -3.43918753 0.00119435 0.55341993 -0.15386868 -2.48175844 -0.46724256 5.18802378 3.95898574 1.98094698 0.00053902 0.23018391 0.99345320 0.81134659 -1.59503813 -4.10387047 -2.26298568 -0.92207192 0.00021034 0.01127267 0.18587254 0.58210417 1.34403482 1.75198360 0.79637701 0.26077136 2 -20.6840 -1.2475 * p-type ANO's, max 7 functions can be used 9 7 200.00000 46.533367 14.621809 5.3130640 2.1025250 .85022300 .33759700 .12889200 .04511200 0.00091730 -0.00087213 0.00129603 -0.00195602 0.00319452 -0.00917182 0.02945525 0.00737714 -0.00706424 0.01151279 -0.02399585 0.03858703 -0.00978879 -0.02705478 0.03483515 -0.03330489 0.05159120 -0.09118427 0.17878547 -0.53210575 1.72712535 0.11443970 -0.11441275 0.20459407 -0.52863388 1.00984499 -0.40505984 -3.00927511 0.25549664 -0.29901068 0.55019345 -0.38198314 -1.47243471 2.13358472 3.08624913 0.37225574 -0.31986054 -0.14872038 1.44198816 0.20837011 -3.15879340 -2.41840603 0.33233149 0.20550900 -0.89690085 -0.67366146 1.29713750 3.04624588 1.57480283 0.14008479 0.59359268 0.24707597 -0.66496950 -1.71838884 -2.09941359 -0.83583205 0.02395784 0.28229027 0.64443405 0.82977107 0.97758318 0.87380728 0.29255222 1 -0.6362 * d-type ANO's, max 4 functions can be used 4 4 3.7500000 1.3125000 .45937500 .16078100 0.13609758 -0.39151953 0.95199748 -0.92670660 0.51401475 -0.62262728 -0.67736624 1.53420070 0.47407125 0.72160073 -0.34608569 -1.61221613 0.08166905 0.31870103 0.81524547 1.07889990 0 * f-type ANO's, max 3 functions can be used 3 3 2.3500000 .94000000 .37600000 0.33460642 -0.83677707 1.04919327 0.56136672 0.10721970 -1.65994322 0.29572786 0.72955061 1.13721800 0 * g-type ANO's, max 2 functions can be used 2 2 1.175000 0.470000 0.89524901 -0.82800067 0.16664235 1.20800920 0 ************************************************************************ /F.ano-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * F Fluorine atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third added as an additional diffuse * * 2g (1.25*f) added to reach QZ quality (030607) * * * * Contraction: State Field Method Weight * * F(2P, s2p5) 0.000 CASPT2 1/4 * * F+(3P, s2p4) 0.000 CASPT2 1/4 * * F-(1S, s2p6) 0.000 CASPT2 1/4 * * F2(1S_g^+) 0.000 CASPT2 1/4 * * * * Contraction range: 2s1p - 8s7p4d3f2g * * Results(eV) * * Contraction CASPT2(F,2P) IP EA * * MB: 2s1p -99.4942202338 19.06 -2.128 * * DZP:3s2p1d -99.6454399295 17.04 2.934 * * TZP:4s3p2d1f -99.7037067484 17.20 3.461 * * QZP:5s4p3d2f -99.7199373221 17.25 3.531 * * large:8s7p4d3f -99.7254545732 17.26 3.541 * * Primitive: -99.7254981887 17.26 3.541 * * Expt. 17.42 3.403 * * * * The F dimer: CASPT2 results with 2p active (10/6) with * * and without counterpoise correction (CP). 8s7p4d3f basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(A) 1.464 1.464 1.421 1.424 1.412 * * De(eV) 0.763 0.762 1.670 1.647 * * D0(eV) 0.719 0.719 1.615 1.592 1.609 * * w_e(cm-1) 710 710 893 888 917 * * With the active space: 2p,3p:Re=1.423, D0=1.536, w_e=884(PT2(with CP)* ************************************************************************ Options OrbitalEnergies EndOptions 9.00 4 * s-type ANO's, max 8 functions can be used 14 8 103109.46 15281.007 3441.5392 967.09483 314.03534 113.44230 44.644727 18.942874 8.5327430 3.9194010 1.5681570 .62329000 .24086100 .08430100 0.00017131 -0.00004045 0.00004172 -0.00006301 0.00006617 -0.00010320 0.00017750 -0.00059997 0.00071240 -0.00016823 0.00017297 -0.00025175 0.00026697 -0.00055684 0.00085080 -0.00162497 0.00299048 -0.00070843 0.00073411 -0.00114943 0.00120989 -0.00126393 0.00260509 -0.01426213 0.01164037 -0.00276800 0.00284436 -0.00396672 0.00428105 -0.01136188 0.01644239 -0.01255255 0.03968643 -0.00961138 0.01008456 -0.01634092 0.01792704 -0.00980978 0.03111969 -0.26120311 0.11285461 -0.02833958 0.02965328 -0.03887889 0.04809290 -0.15226301 0.23619775 -0.03827941 0.24736507 -0.06839344 0.07601056 -0.13055044 0.16945719 0.05193182 0.13901329 -2.64047839 0.36727027 -0.12373793 0.14026018 -0.13716683 0.27841653 -1.22126216 1.99624933 7.32628267 0.28962870 -0.15128597 0.22249608 -0.51233729 0.81757871 2.08757567 -6.69407924 -9.03760891 0.07786682 -0.00909991 -0.12556593 1.03590766 -3.59094689 0.04753766 8.23696124 6.73821812 0.00456214 0.37162577 -1.04242185 1.09323563 3.90525422 -3.10353003 -6.61895406 -3.77533727 0.00246888 0.55002144 -0.01107495 -2.50833628 -1.52477685 4.65446349 4.73768097 2.07563034 0.00110631 0.20923187 0.95746567 0.97987388 -0.84848629 -4.06614919 -2.75625765 -0.94953350 0.00017397 0.00807464 0.15016317 0.51129614 1.06544322 1.87296212 0.99612961 0.27000259 2 -26.4081 -1.5764 * p-type ANO's, max 7 functions can be used 9 7 245.33029 56.919005 17.604568 6.2749950 2.4470300 .99506000 .40397300 .15481000 .05418400 0.00102486 -0.00093260 0.00140994 -0.00211600 0.00387923 -0.01011750 0.02485747 0.00834429 -0.00775956 0.01295417 -0.02621828 0.03606892 -0.00428705 -0.00773647 0.04078927 -0.03756068 0.05881693 -0.10394562 0.22791431 -0.61510781 1.62766150 0.13513706 -0.13463773 0.25051784 -0.60691152 0.96253274 -0.11375381 -2.91617341 0.27988308 -0.30813422 0.54662793 -0.16987152 -1.68278550 1.79925292 3.16898310 0.35979664 -0.26347435 -0.25581939 1.41240899 0.64285727 -3.06246971 -2.68199251 0.30553474 0.20321761 -0.86345988 -0.86131672 0.94550980 3.15147826 1.83700288 0.13547039 0.58028830 0.30211698 -0.51514357 -1.57873388 -2.22971972 -0.98984983 0.02804449 0.29714042 0.58738091 0.78054155 0.96697434 0.95101997 0.35253156 1 -0.7312 * d-type ANO's, max 4 functions can be used 4 4 5.0000000 1.7500000 .61250000 .21437500 0.13642698 -0.40148331 0.93027929 -0.94428484 0.51596565 -0.60612100 -0.64349698 1.55460046 0.47080969 0.70657561 -0.38245866 -1.61161059 0.08350175 0.32858391 0.83965989 1.05684717 0 * f-type ANO's, max 3 functions can be used 3 3 3.2000000 1.2800000 .51200000 0.33857971 -0.84534494 1.04101851 0.58252282 0.14595038 -1.64966839 0.26261093 0.71812527 1.15251700 0 * g-type ANO's, max 2 functions can be used 2 2 1.600000 0.640000 0.87585214 -0.84849215 0.19454712 1.20383027 0 ************************************************************************ /Ne.ano-rcc.Roos.14s9p4d3f2g.8s7p4d3f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Ne Neon atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Basic primitive: Duijneveldt 13s,8p * * Augmented: 1s with exponent 0.35x lowest exponent * * 1p with exponent 0.35x lowest exponent * * 4d eventempered with scale factor 0.35, 3 optimized for * * the SDCI energy for the ground state atom, and the * * fourth added as an additional diffuse * * 3f eventempered with scale factor 0.40, 2 optimized for * * the SDCI energy for the ground state atom, and the * * third added as an additional diffuse * * 2g one CASPT2 optimized, split with 0.4 scale factor * * * * Contraction: State Field Method Weight * * Ne(1S, s2p6) 0.000 CASPT2 1/3 * * Ne+(2P, s2p5) 0.000 CASPT2 1/3 * * Ne(1S, s2p6) 0.010 CASPT2 1/3 * * * * Contraction range: 2s1p - 8s7p4d3f2g * * Results(eV) * * Contraction CASPT2(Ne,1S) IP * * MB: 2s1p -128.6712148563 21.084 * * DZP:3s2p1d -128.8931081825 21.351 * * TZP:4s3p2d1f -128.9549742923 21.495 * * QZP:5s4p3d2f1g -128.9804436907 21.595 * * large:8s7p4d3f2g -128.9863190618 21.614 * * Primitive: -128.9863813348 21.614 * * Expt. 21.59 * * * * The Ne dimer: CASPT2 results with 2p,3p active (12/12) with * * and without counterpoise correction (CP). 8s7p4d3f basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt+. * * Re(A) not bound not bound 3.171 3.202 3.16 * * De(eV) 0.0028 0.0024 * * D0(eV) 0.0015 0.0012 0.0020 * * G_0(cm-1) 10.41 9.48 12.3 * * Or accurate calculations * ************************************************************************ Options OrbitalEnergies EndOptions 10.00 4 * s-type ANO's, max 8 functions can be used 14 8 166165.08 23107.524 5060.1539 1384.6123 436.51258 153.47148 59.389087 24.861967 11.015704 4.9651750 1.9365030 .76572800 .29553800 .10343800 0.00015322 -0.00003648 0.00004569 -0.00005692 0.00006819 -0.00006894 0.00011316 -0.00028968 0.00063525 -0.00015123 0.00018792 -0.00022221 0.00029606 -0.00042413 0.00052767 -0.00055308 0.00257498 -0.00061540 0.00077837 -0.00102850 0.00110212 -0.00052862 0.00161734 -0.00805285 0.01012885 -0.00242556 0.00299067 -0.00330600 0.00499606 -0.00958692 0.01011959 0.00187266 0.03583421 -0.00874684 0.01122838 -0.01581886 0.01554234 0.00036590 0.02135443 -0.18467603 0.10552627 -0.02660696 0.03292804 -0.03439102 0.06272354 -0.15729761 0.16740986 -0.04093738 0.23826277 -0.06624127 0.08984759 -0.14662174 0.12867246 0.11887081 0.15429015 -2.78644344 0.36925661 -0.12377321 0.15841412 -0.13267448 0.43966048 -1.67244344 1.84624430 7.10861988 0.30519960 -0.15899506 0.29071314 -0.73357353 0.44147354 3.56573396 -5.96426043 -8.25073847 0.08372513 -0.00748442 -0.24636240 1.79815339 -3.46778811 -2.48847781 7.30030380 5.91127216 0.00364154 0.39215991 -1.26632328 0.08805719 4.98077097 -0.30570638 -6.20506632 -3.31136311 0.00095748 0.55576031 0.46267205 -2.28644966 -3.67015333 2.52993586 5.01163192 1.91720116 0.00003422 0.18547321 0.81343975 1.60620795 0.96514476 -3.24148598 -3.39010841 -0.95102893 0.00002585 -0.00018935 0.01028472 0.09042798 0.43907790 1.89737748 1.43547863 0.30585971 2 -32.8118 -1.9356 * p-type ANO's, max 7 functions can be used 9 7 234.94500 55.077385 17.389549 6.3895370 2.5420820 1.0337640 .41878800 .16462700 .05761900 0.00167414 -0.00217430 0.00307374 -0.00621142 0.01382805 -0.01988926 0.00630362 0.01291020 -0.01757085 0.02950225 -0.04625608 0.02054334 -0.06652787 -0.45846675 0.05821477 -0.07885509 0.12134705 -0.31753858 0.83939612 -1.45345733 0.40910531 0.17090334 -0.27530087 0.56505013 -0.90000631 -0.45804029 2.95103836 -0.01309771 0.31469958 -0.46723999 0.19831126 1.67058614 -1.19959891 -3.43915846 -0.53393945 0.37321923 0.00630716 -1.13704601 -0.50177284 2.60759162 2.98132391 1.20235021 0.26612246 0.59074771 0.16604676 -0.96430906 -2.64587202 -1.91402358 -1.91962809 0.07005722 0.33761959 0.68768854 0.94387655 1.34600348 0.67093742 2.28328214 0.00061498 0.00659937 0.02185580 0.00874739 -0.02304419 0.09565442 -1.65676123 1 -0.8497 * d-type ANO's, max 4 functions can be used 4 4 6.4200000 2.2470000 .78645000 .27525750 0.15254935 -0.49823020 1.07672077 -0.71138058 0.55159503 -0.51843088 -1.07620827 1.31651901 0.44234198 0.82649788 0.14057079 -1.60185794 0.04515143 0.17571895 0.58671363 1.24889788 0 * f-type ANO's, max 3 functions can be used 3 3 4.1900000 1.6760000 .67040000 0.37128454 -0.96483115 0.91881036 0.60100892 0.41417806 -1.59664804 0.19851298 0.55951649 1.24919883 0 * g-type ANO's, max 2 functions can be used 2 2 4.908204 1.963281 0.36415233 -1.16380774 0.74596669 0.96467045 0 ************************************************************************ /Na.ano-rcc.Roos.17s12p5d4f2g.9s8p5d4f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Na Sodium atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3s or 3p orbitals. Only 1s frozen in CASPT2 * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 2.50x highest exponent * * 1f with exponent 2.50x highest exponent * * 2g with exponent 1.25 times f (added 081118) * * * * Contraction: State Field Method Weight * * Na(2S) 0.000 CASPT2 1/6 * * Na(2P) 0.000 CASPT2 1/6 * * Na+ 0.000 CASPT2 1/6 * * Na2 0.000 CASPT2 1/2 * * * * Contraction range: 3s2p - 9s8p5d4f2g * * Results(eV) * * Contraction CASPT2(Na,2S) IP 2P * * DZ: 4s3p -162.1836487666 4.975 2.001 * * DZP:4s3p1d -162.1845510192 4.977 2.000 * * TZP:5s4p2d1f -162.2648858065 5.059 2.054 * * QZP:6s5p3d2f -162.2934146917 5.097 2.080 * * Primitive: -162.2987649096 5.117 2.094 * * Expt. 5.138 2.103 * * * * The Na dimer: CASPT2 results with 3s,3p active (2el/8 orb) with * * and without counterpoise correction (CP). Contraction: 6s6p3d1f * * 2s,2p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 3.177 3.178 3.070 3.105 3.078 * * D0(ev) 0.700 0.700 0.758 0.717 0.720 * * we(cm-1) 153 153 159 157 159 * ************************************************************************ Options OrbitalEnergies EndOptions 11.00 4 * s-type ANO's, max 9 functions can be used 17 9 138773.72 20325.899 5878.6049 2015.4373 739.62658 280.82116 108.71501 42.601572 16.829817 6.6864486 2.6674877 1.0674621 .42818910 .17208010 .06925880 .02790920 .01116330 -0.00023376 0.00003606 0.00000860 -0.00006301 0.00004199 -0.00009207 0.00007751 -0.00006827 0.00012025 -0.00083756 0.00012911 0.00003078 -0.00022326 0.00014619 -0.00029341 0.00026920 -0.00036514 0.00080582 -0.00223519 0.00034765 0.00008261 -0.00061684 0.00042230 -0.00104823 0.00079324 -0.00016696 -0.00044513 -0.00719514 0.00111486 0.00026504 -0.00189430 0.00120382 -0.00202215 0.00216876 -0.00472426 0.01202374 -0.02202837 0.00350829 0.00082544 -0.00625981 0.00434664 -0.01152149 0.00840160 0.00048547 -0.01296834 -0.06644081 0.01084624 0.00252128 -0.01822933 0.01149186 -0.01878105 0.02112760 -0.05171787 0.13021275 -0.17526013 0.03174350 0.00708604 -0.05594920 0.03897569 -0.10830043 0.08087525 -0.01002319 -0.12560579 -0.36453833 0.08041137 0.01667497 -0.12974610 0.08046523 -0.13505506 0.16768921 -0.50117204 1.13668507 -0.41539688 0.14945585 0.02722067 -0.27454964 0.20378757 -0.73344835 0.57235035 -0.14233677 -1.98628605 -0.13137206 0.04718019 0.00850228 0.06335698 -0.14476771 1.72603569 -2.38177890 2.78571322 0.95106400 0.03084158 -0.35966533 -0.05717150 1.22565444 -0.88299934 0.16970355 2.74192747 -5.07223570 1.21085005 0.04634176 -0.56996925 -0.11701990 -0.28152399 0.58517316 -2.73903429 -0.86152894 5.56051483 -3.56350140 0.02075069 -0.22374305 -0.15737074 -0.76210628 0.87970573 2.36378758 -1.97715246 -4.21750941 5.68754693 -0.00159087 0.00609226 -0.02512969 -0.09716365 -0.39538759 0.16646005 3.35706069 1.59457665 -7.00276355 0.00161589 -0.00066341 0.54766553 -0.36776077 -1.66102920 -1.22053543 -1.75018386 1.16199496 6.83402372 0.00075928 0.00496335 0.55409532 0.57173449 1.26131967 0.40145188 -0.76978795 -2.51763090 -4.99417398 -0.00019671 0.00158587 0.03044760 0.10422583 0.30029796 0.23365051 1.14261037 1.55237318 2.03977305 3 -40.5370 -2.8049 -0.1824 * p-type ANO's, max 8 functions can be used 12 8 383.79172 94.398072 32.361507 12.054352 4.6417186 1.8172876 .71827120 .28558030 .11399470 .04562920 .01830100 .00732040 0.00109238 -0.00015543 0.00166095 -0.00071784 0.00200724 -0.00191270 0.00376841 -0.00926385 0.00754850 -0.00107218 0.01166032 -0.00592109 0.02398177 -0.03047404 0.02241527 0.01640114 0.03295923 -0.00477324 0.05268881 -0.02336263 0.06771197 -0.07625650 0.16614232 -0.41971959 0.11716963 -0.01745747 0.20993054 -0.11830612 0.53690903 -0.83886455 0.89097148 -0.27936402 0.27772400 -0.04321190 0.53560464 -0.23162587 0.38257709 0.94919100 -1.94125648 1.63085874 0.39797704 -0.04874895 0.13175136 0.20073322 -1.40250035 0.35397040 1.81874456 -2.79125750 0.32348004 -0.02614236 -0.66066646 0.32448483 0.50631190 -1.63702853 -0.66826966 3.54647024 0.09401720 -0.00720061 -0.29584688 0.08011298 0.76224862 1.43086740 -0.94961675 -3.72341339 0.00009929 0.15486317 -0.02598173 -0.85168654 -0.41213655 0.18312673 2.18133010 3.13312444 0.00123505 0.49951936 0.09485122 -0.35043596 -0.43563928 -1.12656487 -2.08701131 -1.91605863 -0.00084133 0.43274850 0.15327752 0.89674521 0.42469494 0.62727861 0.83647384 0.52403620 0.00025054 0.03248195 0.01146784 0.07910200 0.04679062 0.11823931 0.16136972 0.21230232 1 -1.5169 * d-type ANO's, max 5 functions can be used 5 5 2.15650900 .86260360 .34514180 .13809690 .05525480 -0.29557795 0.86588480 1.14174178 -0.61890975 0.31974538 0.19720957 0.08737498 -1.48082072 1.54876904 -1.17619885 -0.00798178 0.20431641 0.18980122 -1.52437907 2.18517233 0.48805024 -0.08340280 -0.10007008 -0.05888353 -2.40115937 0.55299340 0.05439170 0.38992955 0.62537125 1.33250565 0 * f-type ANO's, max 4 functions can be used 4 4 .82036225 .32814490 .15734730 .07544890 -0.26050938 1.28723296 0.62739775 -0.28970983 0.41892896 -0.72419131 -1.73100064 1.50879722 0.27212682 0.55954551 0.80006022 -2.56004318 0.56818263 -0.23324970 0.32319764 1.65647831 0 * g-type ANO's, max 2 functions can be used 2 2 0.4102 0.1967 1.0 0.0 0.0 1.0 0 ************************************************************************ /Mg.ano-rcc.Roos.17s12p6d2f2g.9s8p6d2f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Mg Magnesium atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3s and 3p orbitals. 2p correlated in CASPT2 * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 6d three for 2p correlation and three for 3s * * CASPT2 optimized. * * 2f one for 2p and one for 3s exp. (4/3) times basic 3d * * 2g with exponent 1.25 times f (added 081118) * * * * * * Contraction: State Field Method Weight * * Mg(1S,s2) 0.000 CASPT2 1/4 * * Mg(3P,sp) 0.000 CASPT2 1/4 * * Mg+(2S,s) 0.000 CASPT2 1/4 * * Mg2 0.000 CASPT2 1/4 * * * * Contraction range: 4s2p - 9s8p6d2f2g * * Results(eV) * * Contraction CASPT2(Mg,1S) IP 3P * * DZ: 4s2p -199.9517166393 7.446 2.776 * * DZP:5s2p2d -200.0441429964 7.466 2.715 * * TZP:6s3p2d -200.1181307334 7.504 2.747 * * QZ2P:7s4p4d2f -200.1519023980 7.587 2.712 * * large:9s8p5d2f -200.1622124207 7.606 2.731 * * Primitive: -200.1623358166 7.606 2.730 * * Expt. 7.644 2.714 * * * * The Mg dimer: CASPT2 results with 3s,3p,4s,4p active (4/16) with * * and without counterpoise correction (CP). Contraction: 9s8p6d2f * * 2p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(A) 4.128 4.129 4.002 4.012 3.89^a * * De(eV) 0.023 0.023 0.040 0.039 0.05^a * * D0(eV) 0.021 0.021 0.037 0.036 * * deltaG(1/2)(cm-1) 34.65 42.13 41.69 * * Comment: 3s,3p active gives Re=4.311 A, De=0.023 eV. * * a. V. E. Bondybey, Chem. Phys. Letters 109 436 (1984). * ************************************************************************ Options OrbitalEnergies EndOptions 12.00 4 * s-type ANO's, max 9 functions can be used 17 9 169973.87 24699.066 7175.4851 2478.7920 917.73259 351.75140 137.51557 54.430286 21.722569 8.7194484 3.5147166 1.4212132 .57607650 .23395250 .09515600 .03875100 .01550040 0.00024355 -0.00006177 0.00001224 -0.00002545 0.00006720 -0.00004476 0.00007681 -0.00007623 0.00009196 0.00085371 -0.00021649 0.00004289 -0.00008905 0.00023091 -0.00014089 0.00021995 -0.00018845 0.00032458 0.00219011 -0.00055828 0.00011076 -0.00023072 0.00062806 -0.00047583 0.00091488 -0.00104808 0.00085026 0.00686871 -0.00174842 0.00034622 -0.00071767 0.00180238 -0.00091028 0.00106258 -0.00035960 0.00252027 0.02059981 -0.00533167 0.00105941 -0.00220886 0.00613221 -0.00498459 0.01009170 -0.01229819 0.00856488 0.06132191 -0.01613701 0.00320245 -0.00663697 0.01658381 -0.00790063 0.00801927 -0.00062318 0.02293218 0.16129309 -0.04536757 0.00907006 -0.01891992 0.05325515 -0.04428436 0.09051510 -0.11452951 0.07642550 0.33935412 -0.10906193 0.02195549 -0.04529927 0.11316117 -0.04894140 0.03537568 0.01254969 0.17563376 0.40732574 -0.18731125 0.03889878 -0.08681084 0.29259665 -0.32631061 0.75139326 -1.14254021 1.03640859 0.15084091 -0.08489275 0.01786527 -0.04183335 0.04152195 0.34590965 -1.38414855 2.98140255 -4.30663972 0.00194781 0.33678701 -0.07912226 0.33414390 -1.45593398 0.98554435 -0.46891876 -2.56347068 7.17833779 0.00414865 0.59706674 -0.18500189 0.21762538 0.30516450 -1.50207844 2.72295501 -0.26961353 -8.42988029 -0.00189378 0.22964051 -0.20342474 0.12277596 1.53694675 -0.02422476 -2.36492791 3.74835438 8.20257109 0.00123638 -0.00685819 0.12761321 -0.96269600 -0.52355343 1.31181428 -0.49824301 -6.09990021 -6.84350617 -0.00063591 0.00730544 0.65585322 -0.46891263 -0.76764285 0.05264508 3.18981599 6.13319126 4.78635739 0.00043567 -0.00279433 0.39988244 0.82162194 0.20533977 -2.23860869 -3.52641188 -3.99838239 -2.52113982 -0.00011801 0.00100970 -0.01610363 0.40846728 0.47614990 1.85489550 1.63806039 1.32347572 0.73511999 3 -49.1162 -3.7796 -0.2534 * p-type ANO's, max 8 functions can be used 12 8 557.13078 135.48388 47.212958 18.000955 7.1146607 2.8630240 1.1640185 .47630470 .19573560 .08067830 .03332660 .01333060 0.00086768 -0.00016288 0.00128918 -0.00067665 0.00150153 -0.00091723 0.00208320 -0.00627239 0.00602367 -0.00112729 0.00886877 -0.00480943 0.01609384 -0.02492103 0.03087707 0.00809578 0.02608289 -0.00494878 0.04053476 -0.02157413 0.04626609 -0.02304721 0.07691685 -0.27311329 0.09440931 -0.01815944 0.16158872 -0.09455237 0.37917114 -0.69211437 1.23151739 -0.71847443 0.24158128 -0.04827360 0.47679449 -0.27396225 0.63082302 0.15712128 -2.20914306 2.23471137 0.38736461 -0.07304595 0.27623974 -0.01123156 -1.21393236 1.49001213 1.64141140 -3.34897360 0.35599535 -0.06664428 -0.57092718 0.50613588 -0.12897327 -2.32711851 -0.07216438 4.00802359 0.12251693 -0.01112804 -0.38860240 0.21685481 1.21127638 1.39621988 -1.65093164 -4.24896165 0.00330916 0.26406436 -0.10131217 -0.90181054 -0.35728766 0.55231484 2.76461081 3.95960731 0.00227451 0.54465289 0.12156520 -0.34387131 -0.70358157 -1.57886162 -2.71442637 -3.07147366 -0.00089923 0.29946056 0.28251407 0.99645580 0.59454736 1.05393092 1.63296571 1.74719759 0.00028900 0.01555516 0.01484672 0.05412965 0.00703198 -0.13559547 -0.43784596 -0.53275129 1 -2.2805 * d-type ANO's, max 6 functions can be used 6 6 10.998514 3.633079 1.200095 0.396421 0.130948 0.052379 0.16186757 -0.07890103 0.46610156 -0.54479453 0.90462880 -0.63963620 0.57954132 -0.16048665 0.45777572 0.22209176 -1.08848333 1.10896021 0.42758194 0.03426312 -0.79788658 0.54256752 0.57771037 -1.40510828 0.02273508 0.19867100 -0.20939806 -0.86947325 0.29760538 1.62332212 0.02470261 0.53708371 0.19291619 -0.22365195 -1.06727076 -1.55467565 0.00560598 0.40654476 0.24161304 0.71907197 0.89417066 0.90654944 0 * f-type ANO's, max 2 functions can be used 2 2 4.844105 0.174597 0.99942283 -0.03568327 0.02476583 0.99975294 0 * g-type ANO's, max 2 functions can be used 2 2 6.055 0.218 1.0 0.0 0.0 1.0 0 ************************************************************************ /Al.ano-rcc.Roos.17s12p5d3f2g.9s9p5d3f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Al Aluminium atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3s and 3p orbitals. 2p correlated in CASPT2 * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 5d two for 2p correlation and three for 3s,3p * * CASPT2 optimized. * * 3f for 3s3p exp. (4/3) times most diffuse 3d * * 2g with exponent 1.25 times f (added 081118) * * * * * * Contraction: State Field Method Weight * * Al(2P,s2p) 0.000 CASPT2 1/6 * * Al(4P,sp2) 0.000 CASPT2 1/6 * * Al+(1S,s2) 0.000 CASPT2 1/6 * * Al2 0.000 CASPT2 1/2 * * * * Contraction range: 4s2p - 9s9p5d3f2g * * Results * * Contraction CASPT2(Al,2P) IP 4P EA * * MB: 3s2p -242.3285626705 5.275 2.815 * * DZP:4s3p1d -242.3806553427 5.637 3.245 * * TZP:5s4p2d1f -242.5315728649 5.733 3.507 * * QZP:6s5p3d2f -242.5431525962 5.773 3.554 * * large:9s9p5d3f -242.5593800386 5.792 3.581 * * Primitive: -242.5596684297 5.797 3.593 0.253 * * Expt. 5.984 3.607 0.433 * * * * The Al dimer 3Pi_u state: CASPT2 results with 3s,3p active (6/8) with* * and without counterpoise correction (CP). Contraction: 9s8p5d3f. * * 2p correlated at the CASPT2 level, no level shift, Focktype=G1. * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Other&. * * R_e(A) 2.758 2.758 2.719 2.722 2.727 * * D_0(eV) 0.966 0.963 1.391 1.391 1.381 * * omega_e 270 270 278 277 277 * * T_e(3Sigma_g^-)(cm-1): 34 174 * * &From the work of Bauschlicher et al., J. Chem. Phys. 86, 7007 (1987)* * Experimental D_e=1.55+-0.15 eV. Spin-orbit effects on D_e: -0.014 eV * ************************************************************************ Options OrbitalEnergies EndOptions 13.00 4 * s-type ANO's, max 9 functions can be used 17 9 208459.49 29971.598 8764.4565 3060.7073 1147.4963 445.75595 176.70642 70.943620 28.724000 11.698923 4.7853697 1.9637518 .80785940 .33299060 .13746930 .05682380 .02272950 -0.00025471 0.00006355 0.00001918 -0.00002186 0.00006930 -0.00004966 0.00007348 -0.00007328 0.00014880 -0.00087651 0.00021877 0.00006600 -0.00007538 0.00023500 -0.00015925 0.00022203 -0.00017676 0.00054948 -0.00215002 0.00053913 0.00016277 -0.00018473 0.00060391 -0.00047412 0.00076042 -0.00096574 0.00114272 -0.00653763 0.00163873 0.00049400 -0.00056663 0.00171317 -0.00102748 0.00120692 -0.00019108 0.00443552 -0.01909664 0.00486105 0.00146727 -0.00165819 0.00555429 -0.00462318 0.00769868 -0.01095676 0.01011494 -0.05582837 0.01445280 0.00435045 -0.00498832 0.01510009 -0.00878580 0.00918424 0.00138694 0.03941470 -0.14657021 0.04039738 0.01216110 -0.01366186 0.04718792 -0.04049347 0.06520105 -0.09884901 0.08762053 -0.31437738 0.09818091 0.02939399 -0.03337841 0.10497987 -0.06111855 0.04335866 0.02978973 0.29360232 -0.41306555 0.17897833 0.05371585 -0.06026581 0.25905632 -0.28154407 0.46158664 -0.88862242 1.31629658 -0.19014467 0.11784455 0.03555838 -0.04683798 0.16990150 -0.00588553 -0.46389580 1.68437769 -5.20308180 -0.00498754 -0.27332852 -0.08613674 0.17040507 -1.32625369 1.54379200 -1.68446770 0.05494467 7.71074409 -0.00064625 -0.60681820 -0.24640039 0.25060656 -0.14331425 -1.38007641 3.79654704 -3.43155789 -7.87430578 0.00363124 -0.27313593 -0.26349700 0.38391681 1.59251169 -1.38885982 -3.42109891 6.25863368 6.72889971 -0.00087291 0.00207629 0.19792275 -1.05955059 0.17275864 3.82350634 0.76655650 -7.48283469 -5.09771092 0.00468767 -0.02898325 0.70432169 -0.86469999 -1.75960685 -3.14108859 2.19897127 7.01805498 3.41510976 0.00156474 -0.01005272 0.30590573 1.52965394 0.99189118 0.38362482 -3.44736474 -4.96574549 -1.84572027 0.00022127 -0.00170923 0.00008292 0.02026936 0.10757817 0.82225428 2.01020187 1.98205077 0.59389777 3 -58.6197 -4.9281 -0.3942 * p-type ANO's, max 9 functions can be used 12 9 677.76458 164.83442 57.683424 22.108674 8.7877514 3.5570874 1.4548780 .59893630 .24763730 .10269950 .04268530 .01707410 0.00088116 -0.00017798 0.00081276 -0.00123977 0.00098064 -0.00128758 0.00098548 -0.00260604 0.00438883 0.00606125 -0.00122170 0.00546652 -0.00854628 0.00920979 -0.01700861 0.02607674 -0.02651689 0.00054591 0.02617123 -0.00533943 0.02520301 -0.03887978 0.03020740 -0.03786087 0.02548246 -0.10089618 0.18878342 0.09516853 -0.01962534 0.09815180 -0.16273046 0.20797965 -0.43393592 0.78439494 -1.22874889 0.70877092 0.24517837 -0.05221661 0.29557075 -0.48791130 0.42458350 -0.45354426 -0.50950269 2.52606693 -2.01186154 0.39836749 -0.08474169 0.19624142 -0.13426369 -0.52835429 1.51450481 -1.16581916 -2.57263969 2.89473576 0.35288931 -0.08463894 -0.22757939 0.80528581 -0.63578142 -0.83443353 2.77961549 1.68643536 -3.36545291 0.10257012 0.02346148 -0.24935282 0.31901885 1.08548926 -0.93997292 -3.27021390 -0.42210387 3.59742139 0.00129955 0.35020787 -0.65567766 -0.93508190 0.35696335 2.09169588 2.44410869 -0.84680018 -3.66136826 0.00121243 0.51720241 0.27442874 -0.04459441 -1.58839355 -1.83350347 -0.93385551 1.82527574 3.51420822 -0.00061501 0.23206169 0.58263777 0.60878308 0.93954317 0.52124563 -0.39237921 -2.08090858 -2.84544212 0.00010438 0.01110319 0.02713947 0.03631697 0.22867343 0.38348347 0.67112109 1.24837532 1.42721991 2 -3.2161 -0.2098 * d-type ANO's, max 5 functions can be used 5 5 7.337834 2.9351337 0.512025 0.204810 0.0819240 0.03148202 -0.38826564 0.35333142 -1.00516944 0.88725289 0.07366219 -0.61451197 0.01791088 0.80131220 -1.15947736 0.19869362 -0.23261817 -0.71174107 0.55809313 1.41019577 0.55746047 0.28176013 -0.24234304 -1.23927850 -1.63632897 0.36992604 0.08333791 0.85613805 0.90454026 0.87120365 0 * f-type ANO's, max 3 functions can be used 3 3 0.682699 0.2730796 0.109231 0.10666689 -0.68782633 1.19518892 0.69704281 -0.26435900 -1.58941842 0.32685645 0.85761671 1.03469748 0 * g-type ANO's, max 2 functions can be used 2 2 0.3414 0.1365 1.0 0.0 0.0 1.0 0 ************************************************************************ /Si.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Si Silicon atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3s and 3p orbitals. 2p correlated in CASPT2 * * * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * 2g, 1 CASPT2 optimized, split 0.4 * * * * * * Contraction: State Field Method Weight * * Si(3P,s2p2) 0.000 CASPT2 1/4 * * Si(5S,sp3) 0.000 CASPT2 1/4 * * Si+(2P,s2p) 0.000 CASPT2 1/4 * * Si2 0.000 CASPT2 1/4 * * * * Contraction range: 3s2p - 8s7p5d4f2g * * Results * * Contraction CASPT2(Si,3P) IP 5S EA(with SO) * * MB: 3s2p -289.4647840344 7.712 2.815 * * DZP: 4s3p1d -289.5150039724 7.876 3.689 * * TZP:5s4p2d1f -289.5255556739 7.974 3.867 * * QZP:6s5p3d2f -289.5273982633 7.985 3.905 * * large:8s7p5d4f -289.5281146405 7.990 3.919 1.329 * * Primitive: -289.5281335861 7.990 3.920 * * Expt.(J-aver) 8.136 - 1.390 * * * * The Si dimer: CASPT2 results with 3s,3p,3d active (8/14) with * * and without counterpoise correction (CP). 8s7p5d4f2g basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 2.277 2.277 2.262 2.263 2.246 * * De(eV) 2.926 2.935 3.172 3.166 * * D0(eV) 2.895 2.894 3.141 3.135 3.21 * * omega_e(cm-1) 497 497 505 505 511 * * 0.032 eV is substracted from D_e and D_0 due to spin-orbit coupling * ************************************************************************ Options OrbitalEnergies EndOptions 14.00 4 * s-type ANO's, max 8 functions can be used 17 8 250095.97 35803.200 10522.483 3701.7745 1399.3933 548.38895 219.36269 88.882259 36.323377 14.933463 6.1663485 2.5545565 1.0609507 .44150240 .18401680 .07679620 .03071850 0.00026613 -0.00007090 0.00001997 -0.00001748 0.00002887 -0.00003663 0.00000613 -0.00008462 0.00089764 -0.00023927 0.00006735 -0.00005901 0.00009590 -0.00011358 0.00001742 -0.00020490 0.00212469 -0.00056858 0.00016035 -0.00013983 0.00023918 -0.00033968 0.00007329 -0.00101668 0.00629672 -0.00168609 0.00047425 -0.00041569 0.00065396 -0.00064456 0.00008530 -0.00014713 0.01800167 -0.00488533 0.00138023 -0.00119432 0.00211817 -0.00322620 0.00093664 -0.01049487 0.05190702 -0.01432188 0.00403570 -0.00349585 0.00558329 -0.00497215 0.00169459 0.00670855 0.13606054 -0.03971981 0.01128617 -0.00947030 0.01801334 -0.02697162 0.01562738 -0.06355819 0.29538862 -0.09670619 0.02759765 -0.02239498 0.04082920 -0.03003240 0.05007764 0.20859767 0.41105148 -0.18079695 0.05315988 -0.03902041 0.09961551 -0.14519225 0.23053182 0.06463840 0.21704431 -0.14216051 0.04284781 -0.03054251 0.05762001 0.07547157 0.13613311 1.40554242 0.01343409 0.23172028 -0.07589919 0.05279006 -0.14743858 -0.13874073 -0.68500280 -5.55261922 0.00499428 0.61842967 -0.26717907 0.21834228 -0.68088928 1.72083708 -1.61991452 8.36673384 -0.00225175 0.30898517 -0.29031418 0.41858249 -0.24690976 -2.61323031 5.51414056 -8.02513681 0.00162199 -0.00074938 0.24510187 -0.74360896 3.04540104 0.43988754 -7.54858708 6.11499486 -0.00120677 0.01946349 0.69391253 -1.07119041 -3.02673978 2.90166841 7.07096621 -4.01150800 0.00008815 0.00515590 0.28637255 1.21047792 0.32958100 -4.14699923 -4.70615708 2.11816550 -0.00007960 0.00176217 0.00995113 0.40492969 0.80503436 2.22747122 1.71329689 -0.66530679 3 -68.9761 -6.1823 -0.5416 * p-type ANO's, max 7 functions can be used 12 7 843.53382 204.90726 72.248787 27.961365 11.232282 4.5969373 1.9014833 .79178280 .33116620 .13894230 .05842570 .02337030 0.00084015 -0.00018945 0.00021804 -0.00033315 0.00056982 -0.00054140 0.00054565 0.00570773 -0.00128409 0.00140161 -0.00159198 0.00393781 -0.01082839 0.00443038 0.02447259 -0.00557534 0.00648862 -0.01047336 0.01732966 -0.01218942 0.01767431 0.08937636 -0.02055343 0.02229354 -0.02477260 0.06658887 -0.19828712 0.09223257 0.23537756 -0.05591214 0.06614238 -0.11290417 0.19013021 -0.12220748 0.18789348 0.39727318 -0.09599757 0.10257180 -0.08646847 0.28403938 -1.06964237 0.30442646 0.36163360 -0.09912146 0.15106224 -0.39764070 0.15515227 2.79942816 -1.64179753 0.10491252 0.04293202 -0.10330425 0.93564952 -2.21084510 -2.72243536 2.76904855 0.00172831 0.37825119 -0.94240932 0.55062420 3.12640395 1.40655559 -3.47274873 0.00137807 0.50496614 0.20374817 -1.95418492 -2.14977647 0.10529373 3.81337926 -0.00059067 0.20539815 0.79583853 1.16061936 0.44988840 -1.07544300 -3.37603388 0.00014346 0.00868719 0.07887606 0.21892446 0.41504276 0.89762936 1.79157066 2 -4.2544 -0.2969 * d-type ANO's, max 5 functions can be used 5 5 2.0105333 .79109810 .31127870 .12248090 .04899240 0.01335532 -0.05130071 0.12447103 -0.36756188 1.53709341 0.12928952 0.33215275 -1.29087561 -0.60571510 -1.85548921 0.59375934 0.70352371 1.00443308 1.56834057 1.52737095 0.37330480 -0.83718957 0.22768259 -1.88836330 -1.13476694 0.05006453 -0.33535356 -0.73569704 1.26871028 0.57435890 0 * f-type ANO's, max 4 functions can be used 4 4 .71849250 .34744460 .16801530 .06720610 0.15581240 -0.44994028 1.41602790 -1.04393108 0.56972500 -0.64181208 -1.59544980 2.15046632 0.35219608 0.95156583 0.34518068 -2.23700404 0.06956454 0.23597665 0.54313099 1.36393187 0 * g-type ANO's, max 2 functions can be used 2 2 .5188 .2041 0.65441346 -1.01551992 0.47338128 1.11150702 0 ************************************************************************ /P.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * P Phosphorous atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3s and 3p orbitals. 2p correlated in CASPT2 * * * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * 2g with exponents = CASPT2, 1 optimized, split 0.4 * * * * * * Contraction: State Field Method Weight * * P(4S, s2p3) 0.000 CASPT2 1/8 * * P(2D, s2p3) 0.000 CASPT2 1/8 * * P+(3P, s2p2) 0.000 CASPT2 1/8 * * P-(3P, s2p4) 0.000 CASPT2 1/8 * * P2(GS) 0.000 CASPT2 1/2 * * * * Contraction range: 3s2p - 8s7p5d4f2g * * Results(eV) * * Contraction CASPT2(P,4S) 2D IP EA * * MB: 3s2p -341.5314627171 1.947 10.31 -2.315 * * DZP: 4s3p1d -341.6063382962 1.747 10.30 -0.087 * * TZP:5s4p2d1f -341.6235722747 1.517 10.41 0.400 * * QZP:6s5p3d2f -341.6295893015 1.459 10.45 0.513 * * large:8s7p5d4f -341.6315858179 1.446 10.46 0.544 * * Primitive: -341.6316201941 1.446 10.46 0.545 * * Expt.(J-aver) 1.410 10.53 0.736 * * * * The P dimer: CASPT2 results with 3s,3p active (10/8) with * * and without counterpoise correction (CP). 8s7p5d4f2g basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 1.920 1.920 1.909 1.910 1.893 * * De(eV) 4.177 4.177 4.878 4.859 * * D0(eV) 4.130 4.130 4.831 4.812 5.04 * * w_e(cm-1) 754 754 7615 760 781 * * No effect to first order of spin-orbit coupling on the D_e (D_0) * ************************************************************************ Options OrbitalEnergies EndOptions 15.00 4 * s-type ANO's, max 8 functions can be used 17 8 296647.55 42380.030 12503.856 4422.4937 1681.8478 663.21490 267.00585 108.89592 44.797314 18.540312 7.7070995 3.2143750 1.3440127 .56308700 .23628700 .09928110 .03971240 -0.00027797 0.00006597 0.00004245 -0.00002071 0.00003032 -0.00003938 0.00001485 -0.00011225 -0.00091959 0.00021845 0.00014048 -0.00006852 0.00009858 -0.00011936 0.00004536 -0.00028113 -0.00211157 0.00050333 0.00032396 -0.00015769 0.00024073 -0.00035154 0.00013970 -0.00123585 -0.00611761 0.00146103 0.00093809 -0.00045671 0.00063261 -0.00062346 0.00025314 -0.00040369 -0.01715624 0.00414748 0.00266680 -0.00128984 0.00206190 -0.00325582 0.00145498 -0.01229032 -0.04890586 0.01203941 0.00769959 -0.00370247 0.00523675 -0.00455675 0.00280209 0.00557691 -0.12806118 0.03328992 0.02123603 -0.00996938 0.01745699 -0.02705280 0.01833949 -0.07643877 -0.28085596 0.08185516 0.05143269 -0.02316950 0.03920814 -0.02803704 0.05015778 0.20684645 -0.40879060 0.15814370 0.09789995 -0.04036621 0.10313517 -0.15356857 0.22496767 0.03825554 -0.23993783 0.14188920 0.08582905 -0.03344118 0.07026524 0.06911046 0.14822020 1.61363865 -0.02012924 -0.17941345 -0.10538575 0.03974300 -0.13624580 -0.16678869 -0.61653839 -5.90195048 -0.00521104 -0.55193057 -0.40533324 0.23635392 -0.71373111 1.83237443 -1.82039111 8.68622457 -0.00116148 -0.26993899 -0.36679596 0.47879925 -0.26457840 -2.74537838 5.77958490 -8.24613731 0.00358996 -0.04881087 0.25276238 -0.85234208 3.11485291 0.52258831 -7.83719378 6.24410776 0.01464288 -0.14557896 0.63109218 -1.00974292 -3.11520918 2.89588782 7.33744222 -4.06991955 0.00688267 -0.08041116 0.30933799 1.17231608 0.36700633 -4.15877762 -4.86163733 2.12751126 0.00053848 -0.00890685 0.02196197 0.41027416 0.80764388 2.22274631 1.75049646 -0.65959611 3 -80.1893 -7.5472 -0.6992 * p-type ANO's, max 7 functions can be used 12 7 1018.4122 247.39820 87.790482 34.248600 13.877014 5.7303098 2.3920068 1.0052767 .42439290 .17973060 .07629100 .03051640 0.00082311 -0.00019583 0.00019648 -0.00026104 0.00044337 -0.00044986 0.00055587 0.00550722 -0.00130831 0.00127014 -0.00141348 0.00231857 -0.00446984 0.01172761 0.02342340 -0.00563573 0.00571288 -0.00788090 0.01364464 -0.01233025 0.01138505 0.08569103 -0.02085890 0.02032112 -0.02238742 0.03739483 -0.07672240 0.21496031 0.22888043 -0.05767611 0.05963825 -0.08499616 0.15362568 -0.14233036 0.13422752 0.39711167 -0.10251124 0.09960001 -0.09844697 0.14913124 -0.39651506 1.18079446 0.36790523 -0.10593163 0.12534904 -0.24396516 0.39264621 0.28576132 -3.43502301 0.10563709 0.06090978 -0.10969309 0.45481977 -1.72046733 1.61742003 4.16882930 -0.00035881 0.39366206 -0.72142880 0.91103007 1.17438435 -3.44869802 -3.59562100 -0.00051645 0.47135131 -0.00370917 -1.40647517 0.83512899 3.97891766 2.57129663 -0.00132446 0.20496739 0.64680619 -0.06387024 -1.96690537 -3.03944161 -1.44146160 0.00000452 0.03080337 0.37460974 0.90313428 1.24381392 1.26705116 0.48452538 2 -5.3996 -0.3916 * d-type ANO's, max 5 functions can be used 5 5 2.7201853 1.0722222 .42264050 .16659330 .06663730 0.03127704 -0.01594916 0.01517115 -0.36484409 1.54686024 0.12493491 0.34908915 -0.90577307 -0.80966242 -2.00797678 0.57067735 0.66127130 0.48298808 1.75280770 1.62274934 0.39109582 -0.77910735 0.74376276 -1.81147940 -1.08583403 0.05834911 -0.36300484 -1.04782530 1.06554594 0.47993902 0 * f-type ANO's, max 4 functions can be used 4 4 .89440190 .44087230 .21731660 .08692660 0.16581274 -0.59707920 0.99003552 -1.48168333 0.54782276 -0.47373696 -0.90465511 2.71633103 0.35198047 0.88324718 -0.32689798 -2.36367208 0.09053328 0.21744399 0.97069641 1.11800035 0 * g-type ANO's, max 2 functions can be used 2 2 0.966501 0.386600 0.30581990 -1.18047800 0.79302136 0.92637533 0 ************************************************************************ /S.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * S Sulphur atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3s and 3p orbitals. * * * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * 2g 1 CASPT2 optimized, split 0.4 * * * * * * Contraction: State Field Method Weight * * S(3P, s2p4) 0.000 CASPT2 1/5 * * S(1D, s2p4) 0.000 CASPT2 1/5 * * S+(4S, s2p3) 0.000 CASPT2 1/5 * * S-(2P, s2p5) 0.000 CASPT2 1/5 * * S2(GS) 0.000 CASPT2 1/5 * * * * Contraction range: 3s2p - 8s7p5d4f2g * * Results (3p active, no core correlation) * * Contraction CASPT2(S,3P) 1D IP EA * * MB: 3s2p -398.5842345222 1.443 10.09 -.742 * * DZP: 4s3p1d -398.6860984854 1.353 9.677 1.359 * * TZP:5s4p2d1f -398.7183187337 1.202 9.983 1.759 * * QZP:6s5p3d2f -398.7298950375 1.164 10.11 1.882 * * large:8s7p5d4f -398.7333751364 1.155 10.13 1.917 * * Primitive: -398.7334371082 1.155 10.13 1.917 * * Expt.(J-aver) 1.121 10.33 2.080 * * * * The S dimer: CASPT2 results with 3s,3p active (8/14) with * * and without counterpoise correction (CP). 8s7p5d4f2g basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 1.924 1.924 1.897 1.899 1.889 * * De(eV) 3.346 3.346 4.616 4.576 * * D0(eV) 3.304 3.304 4.572 4.532 4.38? * * w_e(cm-1) 681 681 723 717 726 * *SO destabilization of 0.045 eV subtracted from D_e and D_0 (from S) * ************************************************************************ Options OrbitalEnergies EndOptions 16.00 4 * s-type ANO's, max 8 functions can be used 17 8 346348.23 49391.146 14610.990 5187.2095 1980.9676 784.63139 317.32779 130.01976 53.738208 22.345896 9.3332512 3.9111868 1.6432066 .69174560 .29167360 .12314410 .04925760 0.00029092 -0.00008101 0.00002280 -0.00002342 0.00003389 -0.00004579 0.00005680 -0.00011041 0.00094665 -0.00026388 0.00007421 -0.00007637 0.00010807 -0.00013606 0.00018040 -0.00043813 0.00211923 -0.00059263 0.00016719 -0.00017089 0.00025911 -0.00039573 0.00044001 -0.00045257 0.00602161 -0.00168762 0.00047372 -0.00048999 0.00065575 -0.00066012 0.00107733 -0.00405944 0.01659726 -0.00470357 0.00133106 -0.00135293 0.00214382 -0.00358055 0.00370802 -0.00116629 0.04683989 -0.01350607 0.00379801 -0.00392820 0.00518875 -0.00454485 0.00854340 -0.03766910 0.12242581 -0.03711959 0.01058108 -0.01067637 0.01753073 -0.02934628 0.03138003 -0.01032794 0.27022435 -0.09114723 0.02601970 -0.02661813 0.03672821 -0.02708682 0.06375240 -0.30152264 0.40541657 -0.17780418 0.05279001 -0.05183027 0.09840780 -0.16808987 0.19905370 -0.05685925 0.25571527 -0.17069592 0.05191878 -0.05362245 0.06198439 0.07899602 0.06868464 -1.05013457 0.02671693 0.17423163 -0.05692828 0.07080611 -0.08706555 -0.22353258 -0.36717812 5.15207876 0.00390332 0.63283682 -0.29095190 0.28624981 -0.74029038 2.05476365 -2.13837603 -8.04199122 -0.00204189 0.35886635 -0.31632828 0.49626307 -0.25115286 -3.10525184 6.07955919 7.73479959 0.00149034 -0.00096444 0.29309938 -1.07109282 3.11972762 0.88832512 -8.15928660 -5.86469648 -0.00062107 0.00659942 0.66787427 -0.79207470 -3.26573343 2.61349132 7.68112988 3.81876671 0.00044167 -0.00522266 0.28725199 1.19881853 0.49201582 -3.97899027 -5.13894558 -1.98473475 -0.00000324 0.00029385 0.01516887 0.32475750 0.83456239 2.15224300 1.87445579 0.60650882 3 -92.2944 -9.0544 -0.8845 * p-type ANO's, max 7 functions can be used 12 7 1129.1269 274.03515 97.402584 38.085518 15.471033 6.4056590 2.6812828 1.1300050 .47839950 .20318050 .08649230 .03459690 0.00090586 -0.00022454 0.00021481 -0.00033438 0.00049038 -0.00046169 0.00067902 0.00600033 -0.00148850 0.00137868 -0.00183331 0.00301310 -0.00606204 0.01066462 0.02531166 -0.00634942 0.00612706 -0.00989564 0.01443520 -0.01112348 0.01596022 0.09198941 -0.02344282 0.02170457 -0.02852336 0.04849289 -0.10464765 0.19492775 0.24165028 -0.06370257 0.06243734 -0.10464138 0.15826477 -0.12551256 0.17218516 0.41029096 -0.11197083 0.10108619 -0.11328838 0.20087666 -0.56214767 0.97794465 0.35219287 -0.10347278 0.11708231 -0.27856345 0.24865160 0.94415991 -3.23953897 0.08281645 0.10903888 -0.16261828 0.73524831 -1.84550333 0.56248448 4.30997499 0.00009280 0.41838741 -0.66461283 0.63358076 1.87898214 -2.55047467 -4.09249091 -0.00223897 0.43694091 -0.00256719 -1.50127246 -0.08980774 3.57445883 3.21879870 -0.00131050 0.18619701 0.71028173 0.24670312 -1.40234974 -3.05412451 -1.96767389 -0.00022092 0.02837119 0.32134414 0.71578539 1.13751835 1.38840790 0.71620266 2 -6.6828 -0.4384 * d-type ANO's, max 5 functions can be used 5 5 3.0053679 1.2172976 .49305560 .19970780 .07988310 0.03581500 -0.08339357 0.20883473 -0.16916367 1.62332795 0.16734186 0.51414014 -1.26677024 -0.98171166 -1.87149458 0.57605251 0.52822554 1.02214210 1.97542671 1.42975861 0.35014066 -0.85551419 0.28707620 -2.07300498 -1.00274309 0.04467461 -0.26803244 -0.88377578 1.25491863 0.46845905 0 * f-type ANO's, max 4 functions can be used 4 4 1.1000988 .52721330 .25266270 .10106510 0.21618172 -0.69092391 1.28184657 -1.02581483 0.54552853 -0.27942357 -1.60250676 2.14868296 0.32893301 0.80782929 0.41041654 -2.24324776 0.07486467 0.20594276 0.60400132 1.33742204 0 * g-type ANO's, max 2 functions can be used 2 2 1.141819 0.456727 0.35572296 -1.16641109 0.75292649 0.95924728 0 ************************************************************************ /Cl.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Cl Chlorine atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3s and 3p orbitals. * * * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * 2g 1 exponent CASPT2 optimized, split 0.4 * * * * * * Contraction: State Field Method Weight * * Cl(2P, s2p5) 0.000 CASPT2 1/6 * * Cl+(3P, s2p4) 0.000 CASPT2 1/6 * * Cl-(1S, s2p6) 0.000 CASPT2 1/6 * * Cl2(GS) 0.000 CASPT2 1/2 * * * * Contraction range: 3s2p - 8s7p5d4f2g * * Results (3p active, no core correlation) * * Contraction CASPT2(Cl,2P) IP EA * * MB: 3s2p -460.8902947434 13.181 1.152 * * DZP: 4s3p1d -461.0169942369 12.448 3.128 * * TZP:5s4p2d1f -461.0623040418 12.627 3.398 * * QZP:6s5p3d2f -461.0798783340 12.747 3.516 * * large:8s7p5d4f -461.0845726909 12.769 3.540 * * Primitive: -461.0846669808 12.769 3.541 * * Prim. 3d active -461.0939077313 12.849 3.507 * * Expt.(J-aver) 13.04 3.401 * * * * The Cl dimer: CASPT2 results with 3p active (10/6) with * * and without counterpoise correction (CP). 8s7p5d4f2g basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 2.035 2.035 1.997 1.999 1.988 * * De(eV) 1.674 1.674 2.400 2.379 * * D0(eV) 1.643 1.642 2.366 2.345 2.48 * * w_e(cm-1) 507 507 548 546 560 * * -0.068 eV has been added to D_e and D_0 due to SOC. * ************************************************************************ Options OrbitalEnergies EndOptions 17.00 4 * s-type ANO's, max 8 functions can be used 17 8 399432.47 56908.833 16874.769 6010.0278 2303.2830 915.65994 371.72009 152.89109 63.436303 26.481723 11.104112 4.6716289 1.9704520 .83279460 .35254090 .14943410 .05977360 0.00030484 -0.00008544 0.00002805 -0.00002594 0.00003634 -0.00005142 0.00006266 -0.00011086 0.00097690 -0.00027415 0.00008993 -0.00008327 0.00011398 -0.00015113 0.00019829 -0.00043848 0.00213829 -0.00060181 0.00019805 -0.00018239 0.00026880 -0.00042717 0.00045741 -0.00040609 0.00596941 -0.00168491 0.00055165 -0.00051268 0.00066007 -0.00070338 0.00116968 -0.00403738 0.01618189 -0.00461440 0.00152335 -0.00139557 0.00216305 -0.00376100 0.00366278 -0.00047683 0.04523017 -0.01312940 0.00430471 -0.00399682 0.00506807 -0.00466462 0.00908063 -0.03720581 0.11792451 -0.03590977 0.01193457 -0.01084095 0.01752394 -0.03056743 0.03024676 -0.00458104 0.26154412 -0.08838331 0.02937135 -0.02689456 0.03603521 -0.02824243 0.06645272 -0.30129352 0.40192154 -0.17459524 0.06021462 -0.05308441 0.10123509 -0.17911995 0.18919683 -0.05046573 0.26874482 -0.17768036 0.06257166 -0.05725505 0.06743633 0.07062792 0.09948780 -1.13842484 0.03281694 0.15212083 -0.05661174 0.06432674 -0.07921446 -0.22178619 -0.41269642 5.31978483 0.00355918 0.62550754 -0.32750975 0.30253800 -0.76761375 2.18754196 -2.06090130 -8.24349911 -0.00170778 0.36355752 -0.34199199 0.51304681 -0.24213385 -3.41086101 6.00707031 7.94332997 0.00129735 0.00960204 0.31850883 -1.13091935 3.15588256 1.27122959 -8.21000958 -6.04612755 -0.00065905 0.02635221 0.66176117 -0.72817381 -3.34662868 2.29468946 7.87676273 3.94830866 0.00024579 0.00476606 0.27830911 1.17413304 0.55220485 -3.78888784 -5.34748458 -2.05181792 -0.00000146 0.00086954 0.01682723 0.32946196 0.81913827 2.08316425 1.96749962 0.62497356 3 -105.1992 -10.6632 -1.0865 * p-type ANO's, max 7 functions can be used 12 7 1288.9716 312.24430 111.34634 43.736087 17.856524 7.4327659 3.1282538 1.3257214 .56441910 .24107410 .10320890 .04128360 0.00093570 -0.00024782 0.00024047 -0.00037279 0.00054384 -0.00044966 0.00074237 0.00612519 -0.00162654 0.00152795 -0.00206329 0.00373358 -0.00632909 0.01030921 0.02562804 -0.00687102 0.00673753 -0.01083070 0.01535522 -0.01010038 0.01767391 0.09281756 -0.02535755 0.02388784 -0.03205908 0.06059304 -0.11029910 0.18893925 0.24346160 -0.06874067 0.06877323 -0.11535249 0.16950664 -0.11714842 0.19689576 0.41401588 -0.12202766 0.11190534 -0.12638485 0.26321322 -0.58997255 0.87656584 0.34722988 -0.10596481 0.12059088 -0.27285018 0.07331237 1.19022662 -3.14933294 0.07646871 0.13708383 -0.22523997 0.85710981 -1.83817282 0.01431857 4.37581477 0.00212249 0.42571611 -0.64105309 0.47105137 2.30445960 -2.00436343 -4.30849420 -0.00079088 0.41428846 0.05174053 -1.54526882 -0.73234117 3.33402886 3.49735002 -0.00020296 0.18204070 0.69480634 0.42813393 -0.94133733 -3.11383502 -2.19712745 -0.00009274 0.03011165 0.30411632 0.61748590 0.98326090 1.50409622 0.82010159 2 -8.0478 -0.5114 * d-type ANO's, max 5 functions can be used 5 5 3.6204561 1.4775717 .60302300 .24610430 .09844170 0.02670164 -0.08306300 0.22253131 -0.18621974 1.63752969 0.17231497 0.54082516 -1.29955359 -0.96055657 -1.91153214 0.58274040 0.50106406 1.08680063 1.98149269 1.47849941 0.33745593 -0.85817991 0.22991630 -2.09734412 -1.03940945 0.04917881 -0.25651426 -0.86885852 1.26422461 0.49253795 0 * f-type ANO's, max 4 functions can be used 4 4 1.3568964 .66136460 .32235560 .12894220 0.21661586 -0.72655586 1.31054783 -1.06013986 0.57976820 -0.22676570 -1.69328546 2.23030261 0.29688803 0.84114136 0.50745548 -2.29712575 0.04881283 0.16849470 0.59355721 1.35854168 0 * g-type ANO's, max 2 functions can be used 2 2 1.387137 0.554855 0.36588428 -1.16326489 0.74452980 0.96578045 0 ************************************************************************ /Ar.ano-rcc.Roos.17s12p5d4f2g.8s7p5d4f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Ar Argon atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3s and 3p orbitals. * * * * Basic primitive: 16s,11p - SCF optimized * * 4d,3f - SDCI optimized * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 1f with exponent 0.40x lowest exponent * * 2g 1 exponent CASPT2 optimized, split 0.4 * * * * * * Contraction: State Field Method Weight * * Ar(1S, s2p6) 0.000 CASPT2 1/3 * * Ar+(2P, s2p5) 0.000 CASPT2 1/3 * * Ar(1S, s2p6) 0.010 CASPT2 1/3 * * * * Contraction range: 3s2p - 8s7p5d4f2g * * Results (3p active, no core correlation) * * Contraction CASPT2(Ar,1S) IP * * MB: 3s2p -528.6208674179 15.250 * * DZP: 4s3p1d -528.7315980877 15.565 * * TZP:5s4p2d1f -528.8271757727 15.556 * * QZP:6s5p3d2f -528.8555789540 15.650 * * large:8s7p5d4f -528.8623236459 15.660 * * Primitive: -528.8626900923 15.660 * * Expt.(J-aver) 15.785 * * * * The Ne dimer: CASPT2 results with 3p,4p active (12/12) with * * and without counterpoise correction (CP). 8s7p5d4f2g basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) not bound not bound 3.797 3.814 * * De(eV) 0.0118 0.0107 * * D0(eV) 0.0101 0.0091 0.0116 * * w_e(cm-1) 29 28 * ************************************************************************ Options OrbitalEnergies EndOptions 18.00 4 * s-type ANO's, max 8 functions can be used 17 8 455476.77 64817.743 19256.987 6877.0073 2643.4877 1054.2375 429.37122 177.18859 73.763945 30.897007 12.999482 5.4876793 2.3225716 .98498070 .41839730 .17795940 .07118380 0.00031986 -0.00009153 0.00002891 -0.00003414 0.00004585 -0.00005908 0.00006634 -0.00014236 0.00101162 -0.00028988 0.00009148 -0.00010800 0.00013860 -0.00017224 0.00022106 -0.00052873 0.00217022 -0.00062361 0.00019752 -0.00023336 0.00034359 -0.00047356 0.00040401 -0.00061334 0.00596295 -0.00171911 0.00054129 -0.00063919 0.00071538 -0.00077626 0.00148240 -0.00441028 0.01590812 -0.00463124 0.00147220 -0.00173985 0.00279154 -0.00407256 0.00267301 -0.00194067 0.04404689 -0.01305687 0.00411632 -0.00486972 0.00506694 -0.00501907 0.01199803 -0.03890242 0.11446022 -0.03553933 0.01137795 -0.01348407 0.02224432 -0.03316642 0.02087202 -0.01372688 0.25462867 -0.08757056 0.02799526 -0.03336190 0.03370515 -0.03237809 0.08764575 -0.29969548 0.39847766 -0.17473693 0.05815426 -0.07016498 0.12794475 -0.20561855 0.11878692 -0.07745848 0.27894996 -0.18579813 0.06315233 -0.07799539 0.02762221 0.05775285 0.25574667 -1.04087967 0.03833534 0.13690889 -0.04875208 0.08533123 0.03448793 -0.16483706 -0.86160204 5.20491302 0.00311861 0.63466878 -0.33008541 0.41106055 -1.22758563 2.54805562 -0.95727018 -8.28032544 -0.00138467 0.38201567 -0.34950342 0.65853089 0.64723387 -4.91913101 4.46002724 8.23064367 0.00100274 0.00497502 0.34296502 -1.87352676 2.62157101 4.11526441 -7.02920846 -6.51965911 -0.00064318 0.01173135 0.68110441 -0.00263609 -4.15933685 -0.86214927 7.65145882 4.47582582 0.00028202 -0.00445592 0.25594259 1.17019883 1.95122385 -1.85306881 -5.90610350 -2.46291628 -0.00007628 0.00129127 0.00454061 0.04533713 0.23078418 1.63436632 2.46186062 0.79672201 3 -119.0876 -12.4089 -1.2863 * p-type ANO's, max 7 functions can be used 12 7 1462.4962 354.06731 126.69779 49.989095 20.509295 8.5804641 3.6301049 1.5465280 .66193690 .28424280 .12234630 .04893850 0.00096179 -0.00027562 0.00033530 -0.00050213 0.00056580 -0.00077700 0.00107698 0.00620650 -0.00178593 0.00203947 -0.00294051 0.00589560 -0.01077615 0.00040199 0.02575738 -0.00747423 0.00928265 -0.01422520 0.01379172 -0.01750630 0.03868535 0.09298040 -0.02756036 0.03158710 -0.04624334 0.09944364 -0.19625065 0.02166043 0.24391579 -0.07468727 0.09586452 -0.15587703 0.15717538 -0.20218190 0.42525176 0.41628552 -0.13394216 0.14334393 -0.18393015 0.50838482 -0.90447382 -0.50393441 0.34411686 -0.11071636 0.17492150 -0.25052126 -0.72163397 3.13993599 -0.30562313 0.07291779 0.16257537 -0.44863356 1.47928376 -1.08793654 -4.03100912 1.46040590 0.00351385 0.44876071 -0.73317931 -0.71983062 2.91541791 3.30218685 -2.60898484 0.00029035 0.41165221 0.50868248 -1.10226063 -2.87787947 -1.72012091 3.53644911 0.00047604 0.14724752 0.60261538 1.09143690 1.18464259 0.15821840 -3.51377316 -0.00008546 0.00679005 0.06202452 0.11661164 0.19245329 0.42344521 1.98300436 2 -9.5744 -0.5903 * d-type ANO's, max 5 functions can be used 5 5 4.3288417 1.7742302 .72719060 .29804820 .11921930 0.02788614 -0.13223094 0.16241080 -0.35924543 1.62272446 0.19375366 0.73404374 -1.51373474 -0.35264136 -1.93062168 0.60227499 0.32471898 1.83835979 1.33256778 1.55764532 0.30510349 -0.95567873 -0.71529739 -1.88932579 -1.17388601 0.02880058 -0.06865988 -0.36836877 1.47039107 0.60763882 0 * f-type ANO's, max 4 functions can be used 4 4 1.6311740 .82032880 .41254910 .16501960 0.24540997 -0.86094296 1.57102338 -0.75721616 0.58076050 -0.04009314 -2.43261178 1.85757691 0.26421374 0.82611039 1.28663281 -2.17214464 0.03893417 0.10365855 0.20962617 1.49230148 0 * g-type ANO's, max 2 functions can be used 2 2 1.669228 0.6676911 0.41565239 -1.14642432 0.70223781 0.99695421 0 ************************************************************************ /K.ano-rcc.Roos.21s16p5d4f2g.10s9p5d3f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * K Potassium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4s and/or 4p orbitals. 1s,2s,2p frozen in CASPT2 * * Basic primitive: Knut Faegri 19s,14p * * 5d - CASPT2 optimized * * Augmented: 2s with exponents, remove 3 add 5, 0.4 scale factor * * 2p with exponents, remove 3 add 5, 0.4 scale factor * * 4f with exponents 4/3 times 3d * * 2g with exponent 1.25 times f (added 081118) * * * * Contraction: State Field Method Weight * * K(2S) 0.000 CASPT2 1/6 * * K(2P) 0.000 CASPT2 1/6 * * K+ 0.000 CASPT2 1/6 * * K2 0.000 CASPT2 1/2 * * * * Contraction range: 4s3p - 10s9p5d3f * * Results(eV) * * Contraction CASPT2(K,2S) IP 2P * * MB:4s3p -601.4581201063 4.023 1.452 * * DZ:5s4p -601.4976984209 4.050 1.457 * * DZP:5s4p1d -601.6311033901 4.204 1.580 * * TZP:6s5p2d1f -601.6857531282 4.275 1.628 * * QZP:7s6p3d2f -601.6948363131 4.303 1.639 * * Primitive: -601.6980798485 4.313 1.645 * * Expt. 4.339 1.614 * * * * The K dimer: CASPT2 results with 4s,4p active (2el/8 orb) with * * and without counterpoise correction (CP). Contraction: 9s9p4d3f * * 3s,3p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 4.146 4.146 3.901 3.905 3.905 * * D0(ev) 0.429 0.429 0.456 0.454 0.514 * * we(cm-1) 82 82 90 89 92 * ************************************************************************ Options OrbitalEnergies EndOptions 19.00 4 * s-type ANO's, max 10 functions can be used 21 10 6576347.35 801506.064 156991.234 39650.5519 11842.4664 3994.11134 1473.57334 580.776292 240.864821 104.325248 46.9086480 21.5962921 8.73661744 3.87748401 1.61706826 0.69722865 0.27992003 0.11196801 0.04478720 0.01791488 0.00716595 0.00004778 -0.00001491 0.00000677 -0.00000082 0.00000397 -0.00000436 0.00000761 -0.00000796 0.00001341 -0.00000262 0.00017191 -0.00005367 0.00002438 -0.00000295 0.00001422 -0.00001558 0.00002745 -0.00002995 0.00005027 -0.00000984 0.00052795 -0.00016505 0.00007503 -0.00000908 0.00004436 -0.00004887 0.00008391 -0.00008108 0.00013745 -0.00002730 0.00152589 -0.00047714 0.00021683 -0.00002621 0.00012421 -0.00013524 0.00024581 -0.00030496 0.00050707 -0.00010078 0.00438246 -0.00137763 0.00062808 -0.00007607 0.00038064 -0.00042349 0.00069602 -0.00051464 0.00088759 -0.00018720 0.01268914 -0.00399928 0.00182356 -0.00022011 0.00100912 -0.00108602 0.00208917 -0.00315006 0.00517246 -0.00108555 0.03596926 -0.01155326 0.00532348 -0.00064512 0.00331520 -0.00373967 0.00584897 -0.00272352 0.00477149 -0.00141616 0.09424167 -0.03107120 0.01446084 -0.00174101 0.00766618 -0.00819547 0.01675976 -0.02987287 0.04806559 -0.01233794 0.20902295 -0.07478464 0.03614773 -0.00437594 0.02303110 -0.02666574 0.03960499 -0.00630109 0.00856115 -0.01662603 0.34315821 -0.14264165 0.07280667 -0.00871404 0.03459803 -0.03698691 0.08722348 -0.20526889 0.31633066 -0.12377701 0.31896205 -0.18769365 0.10701862 -0.01303816 0.07765642 -0.09744376 0.12460363 0.12027587 -0.23423452 -0.09334845 0.11175730 -0.03727049 0.01822209 -0.00200107 -0.03250930 0.05717686 -0.01506316 -0.48669914 0.69464665 0.00819899 0.01998997 0.39572405 -0.31532243 0.03977587 -0.09900926 0.09832050 -0.59229565 2.29575776 -3.96043564 1.82035358 0.01019602 0.45066416 -0.56691025 0.08709561 -0.69442207 0.90997214 -1.16084417 -2.56867083 7.12580690 -3.95630504 0.00513176 0.10975008 -0.02495259 -0.00783143 0.66371705 -1.30019121 4.50372079 -0.18315695 -7.78368435 5.07935667 0.02507941 0.17310753 0.71370914 -0.16176851 1.00028239 -0.78238444 -4.81836234 3.60195196 6.58168676 -5.27326104 0.01594168 0.11361225 0.43936256 -0.24208771 -0.85550146 2.15936313 1.69619261 -6.00453856 -4.56120796 5.20773695 -0.00002095 -0.00112018 0.00037823 -0.09604000 -0.30683984 -0.40258094 1.47416901 6.47948268 2.43734885 -5.57422301 -0.00028575 -0.00102606 0.00089892 0.67293744 -0.82382410 -1.87013012 -2.24299033 -4.52617792 -0.02767199 5.92813555 -0.00087027 -0.00593249 -0.01506141 0.51845545 1.09474360 1.43884772 1.06606175 1.60565886 -1.67948460 -5.27116837 0.00005000 0.00042203 0.00141467 0.00503982 0.03565864 0.07199918 -0.02161535 0.01797454 1.32367022 2.61253560 4 -134.1327 -14.6009 -1.7608 -0.1482 * p-type ANO's, max 7 functions can be used 16 9 17279.2468 3174.66045 908.756177 321.749040 129.240316 56.4303035 26.1275422 12.5208872 6.13523054 3.03952638 1.43973835 0.66918711 0.30400564 0.12160225 0.04864090 0.01945636 0.00004114 -0.00001258 0.00000224 -0.00001610 0.00001152 -0.00002768 0.00003269 -0.00002808 0.00003247 0.00028690 -0.00008766 0.00001580 -0.00011182 0.00007468 -0.00014579 0.00017948 -0.00038098 0.00097984 0.00161741 -0.00049609 0.00008808 -0.00063644 0.00046709 -0.00119305 0.00140778 -0.00077915 -0.00016799 0.00742847 -0.00228295 0.00041228 -0.00292119 0.00194004 -0.00369330 0.00460948 -0.01074692 0.02918371 0.02753455 -0.00856331 0.00152143 -0.01106635 0.00821438 -0.02141598 0.02580007 -0.01437727 -0.00180165 0.08226036 -0.02603816 0.00472584 -0.03383712 0.02259881 -0.04299174 0.05729184 -0.14528145 0.43819376 0.18923959 -0.06195344 0.01105232 -0.08336865 0.06521018 -0.18374587 0.23289566 -0.11989354 -0.12608842 0.31719723 -0.10706384 0.01965079 -0.13766045 0.08545990 -0.11232305 0.10309500 -0.56522124 1.79416171 0.35093629 -0.12827779 0.02206347 -0.14952008 0.11921938 -0.42221055 0.52949315 0.59763749 -5.67163113 0.19315816 -0.02487120 0.00583571 -0.03249699 -0.07021429 0.90986272 -2.32516475 1.90582645 7.63101502 0.03327935 0.25571152 -0.06344650 0.81745882 -0.69955782 0.87200197 2.19286266 -4.74889632 -6.70580801 0.00064764 0.45505537 -0.08107177 0.28880679 0.28750577 -2.21545407 0.12365188 5.79502860 4.75515129 0.00069489 0.36364677 -0.08193114 -0.75839117 0.75893349 0.96431693 -2.26606241 -4.83536074 -2.78034347 -0.00010703 0.07863348 0.01438645 -0.35447063 -0.21841942 1.01848718 2.92926460 3.23200753 1.41880515 0.00004689 -0.00614307 0.34941254 -0.10030418 -1.44224092 -1.55373652 -2.21057929 -1.85769234 -0.69801749 -0.00002844 0.00237232 0.70986926 0.43430365 1.26040282 0.79736705 0.87771016 0.65298736 0.22697641 2 -11.5242 -0.9530 * d-type ANO's, max 4 functions can be used 5 5 10.860000 4.311420 1.711633 0.679518 0.269768 0.01927264 -0.00678761 0.07300839 -0.32474822 1.56916876 0.02596129 -0.06287876 -0.06778462 1.92146392 -1.45424519 0.34820516 0.84795424 -1.23373646 -1.92965684 0.90206682 0.59530861 -0.10102653 1.96880072 1.14807499 -0.50715145 0.17376937 -0.84619360 -1.25636405 -0.46517490 0.18002848 0 * f-type ANO's, max 3 functions can be used 4 3 5.748560 2.282177 0.906024 0.359691 0.02995284 -0.11647577 0.09341337 -0.25732797 0.86026344 -1.20114830 -0.72880336 -0.07646986 1.61373148 -0.15739314 -0.78182660 -1.12077271 0 * g-type ANO's, max 2 functions can be used 2 2 1.1325 0.4496 1.0 0.0 0.0 1.0 0 ************************************************************************ /Ca.ano-rcc.Roos.20s16p6d4f2g.10s9p6d4f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Ca Calcium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4s and 4p orbitals. 3p correlated in CASPT2 * * Basic primitive: 19s,14p - from Knut Faegri * * Augmented: 1s with exponent 0.40x lowest exponent * * 2p with exponent 0.40x lowest exponent * * 6d three for 3p correlation and three for 4s * * CASPT2 optimized. The last of these was added * * after the atomic the contraction was made * * 4f two for 3p and two for 4s exp. (4/3) times basic 3d * * 2g with exponent 1.25 times f (added 081118) * * * *Note: the 3d 1,3,5 correlates the 3p, as does the first 4f. * * * * Contraction: State Field Method Weight * * Ca(1S,s2) 0.000 CASPT2 1/6 * * Ca(3P,sp) 0.000 CASPT2 1/6 * * Ca+(2S,s) 0.000 CASPT2 1/6 * * Ca2 0.000 CASPT2 1/2 * * * * Contraction range: 5s2p - 9s8p6d4f2g * * Results(eV) * * Contraction CASPT2(Ca,1S) IP 3P * * DZ: 5s3p -199.9517166393 5.860 1.888 * * DZP:6s3p2d -200.0441429964 5.908 1.802 * * TZP:7s4p2d -200.1181307334 5.965 1.875 * * QZ2P:8s5p4d2f -200.1519023980 6.015 1.853 * * large:10s9p5d2f -200.1622124207 6.026 1.861 * * Primitive: -200.1623358166 6.026 1.852 * * Expt. 6.111 1.892 * * * * The Ca dimer: CASPT2 results with 4s,4p,5s,5p active (2el/16 orb) * * with and without counterpoise correction (CP). * * Contraction: 9s8p5d2f * * 3p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(A) 4.480 4.486 4.435 4.449 4.275 * * De(eV) 0.093 0.091 0.114 0.109 0.13 * * D0(eV) 0.089 0.088 0.110 0.106 * * dG(1/2)(cm-1) 54.80 54.38 54.29 53.27 * * Comment: The primitive basis set gives Re=4.535 A, De=0.083 eV. * * (only 4s,4p active) * ************************************************************************ Options OrbitalEnergies EndOptions 20.00 4 * s-type ANO's, max 10 functions can be used 20 10 6809719.36 829347.437 162290.662 41026.8198 12263.7623 4131.35161 1523.09560 602.564047 252.124225 110.346869 49.9958150 22.9719819 9.95680985 4.57299757 2.05419310 0.88535650 0.37372268 0.06601407 0.02635672 0.01054268 0.00005418 -0.00001587 0.00000546 -0.00000140 0.00000161 -0.00000544 0.00000675 -0.00000678 0.00001540 -0.00002967 0.00019459 -0.00005701 0.00001961 -0.00000504 0.00000580 -0.00001944 0.00002398 -0.00002455 0.00005823 -0.00009562 0.00059564 -0.00017473 0.00006014 -0.00001546 0.00001772 -0.00006043 0.00007590 -0.00007371 0.00015387 -0.00038620 0.00171014 -0.00050229 0.00017283 -0.00004438 0.00005133 -0.00016826 0.00020291 -0.00022102 0.00060056 -0.00052438 0.00488646 -0.00144260 0.00049701 -0.00012788 0.00014554 -0.00051238 0.00066652 -0.00058766 0.00089642 -0.00456662 0.01409478 -0.00418635 0.00144141 -0.00036987 0.00043251 -0.00135603 0.00156373 -0.00190711 0.00637058 0.00040091 0.03964079 -0.01202178 0.00415569 -0.00107016 0.00121031 -0.00442221 0.00603767 -0.00466869 0.00353421 -0.05271702 0.10186253 -0.03207407 0.01110596 -0.00284797 0.00339449 -0.01000646 0.01111245 -0.01506220 0.06165559 0.04329768 0.22001700 -0.07625856 0.02676025 -0.00690228 0.00783103 -0.02966967 0.04413806 -0.02711042 -0.01118314 -0.46200359 0.35031734 -0.14653945 0.05230666 -0.01341015 0.01686787 -0.04233797 0.04520476 -0.07421885 0.43847911 0.46182942 0.31595287 -0.19228772 0.07224082 -0.01881975 0.02107452 -0.09676674 0.18145378 -0.05139474 -0.40605886 -2.95466625 0.10252990 -0.02722418 0.00982900 -0.00225524 0.00675605 0.05504830 -0.18008567 -0.06453457 1.46478280 8.06107825 0.00467469 0.44262959 -0.21136471 0.05574843 -0.07834554 0.03597838 0.06203165 0.52348015 -6.38905985 -10.71639878 0.00100953 0.56696223 -0.44855891 0.13035605 -0.13583512 1.02987609 -2.40059183 0.99138786 10.37987161 9.23565514 -0.00038009 0.13438940 -0.04590883 0.00499616 -0.07148181 -0.67196032 5.34999204 -3.84543518 -9.22167740 -5.67252439 0.00009481 0.00109226 0.71765433 -0.24643484 0.56148895 -2.28027947 -4.83343804 4.75945067 5.55891849 2.75414597 -0.00009970 0.00133903 0.48903077 -0.35616581 0.08231157 2.82932609 1.89038320 -3.05100549 -2.21098911 -0.95787981 0.00010041 0.00104252 0.02497701 0.75381770 -2.08268048 -1.44670717 0.62490873 2.72211417 0.84586878 0.30065144 0.00007260 0.00122259 -0.00048584 0.42781919 1.93798328 0.53904673 -1.96663683 -3.73525553 -0.75385751 -0.23488932 0.00000616 -0.00002047 0.00198045 -0.00685962 0.02484691 0.24482451 1.49441676 2.17538803 0.31856260 0.08602401 4 -150.1084 -16.9632 -2.2616 -0.1963 * p-type ANO's, max 8 functions can be used 16 9 21599.8143 3884.20155 1096.96697 385.187516 153.934262 66.9982541 30.9708648 14.8465963 7.28779623 3.62364204 1.73391125 0.81737794 0.37811791 0.15762725 0.06305090 0.02522036 0.00003889 -0.00001269 0.00000307 -0.00001408 0.00001429 -0.00002481 0.00003443 -0.00003013 0.00002221 0.00026395 -0.00008602 0.00002096 -0.00009511 0.00009305 -0.00013683 0.00015014 -0.00040516 0.00098588 0.00147365 -0.00048251 0.00011642 -0.00053666 0.00055310 -0.00101854 0.00151501 -0.00074009 -0.00097915 0.00679959 -0.00222855 0.00054393 -0.00247111 0.00240970 -0.00345762 0.00361168 -0.01146336 0.02958034 0.02549151 -0.00846279 0.00204350 -0.00948622 0.00986061 -0.01851415 0.02823207 -0.01348716 -0.01995647 0.07733775 -0.02610214 0.00639712 -0.02952171 0.02913578 -0.04259225 0.04717528 -0.16294784 0.45821095 0.18169209 -0.06357162 0.01541409 -0.07463749 0.08097763 -0.16600866 0.27506737 -0.13582963 -0.19370828 0.31208695 -0.11259824 0.02790305 -0.12621865 0.11890321 -0.12705258 0.00523850 -0.62524266 1.92336113 0.35515136 -0.13900506 0.03328359 -0.13901822 0.14301199 -0.34812680 0.75164282 0.80354958 -5.92283668 0.20311430 -0.03188918 0.00814677 -0.01203163 -0.07532360 0.72943675 -2.56518932 1.75428804 8.14595923 0.03724650 0.26166228 -0.08186756 0.68129550 -0.82755565 1.03154161 2.18941400 -4.85565102 -7.44525826 0.00047360 0.47844015 -0.12887124 0.29990651 0.18193316 -2.28131239 0.41837931 6.07852645 5.52164073 0.00049619 0.34455883 -0.14496404 -0.60722153 1.10593928 0.90762771 -2.61253055 -5.10790973 -3.39483975 -0.00017935 0.05995371 0.13595914 -0.55224751 -0.56775104 1.19310495 3.08612576 3.33016918 1.78635795 0.00006191 -0.00194113 0.64051403 0.02202558 -1.02773331 -1.80124819 -2.28026877 -1.85122678 -0.87032978 -0.00001592 0.00104681 0.36146036 0.58807794 1.16971958 0.98200619 0.94347471 0.66481819 0.28999681 2 -13.6372 -1.3389 * d-type ANO's, max 6 functions can be used 6 6 2.798365 1.097115 0.430130 0.168635 0.0661143 0.02644572 0.22069335 -0.10202144 0.44262918 -0.62519792 1.03630484 -0.88611462 0.60200830 -0.28755802 0.47509874 0.32803011 -1.43772944 1.66541676 0.31476522 0.14398142 -1.08476454 0.68555415 0.85350675 -2.11430319 0.00177800 0.35679331 0.03410193 -1.19173279 0.24587708 2.32355189 0.02641396 0.56967632 0.37947095 0.25264677 -1.14441336 -1.99020559 -0.00092712 0.12971610 0.21157840 0.63566161 1.02116551 1.04632311 0 * f-type ANO's, max 4 functions can be used 4 4 3.731153 1.462819 0.224846 0.0881523 0.02864967 -0.17672116 0.39779993 -1.20835821 0.92380086 -0.21756636 -0.08292574 0.90042729 0.23945346 0.87399760 -0.77955844 -0.53802660 -0.08340350 0.15237740 1.19223892 0.44589394 0 * g-type ANO's, max 4 functions can be used 2 2 1.8285 0.2810 1.0 0.0 0.0 1.0 0 ************************************************************************ /Sc.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d5f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Sc Scandium atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3d,4s,4p orbitals. 3s, 3p correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Sc 2D(d1s2) 0.000 CASPT2 0.250 * * Sc 4F(d2s1) 0.000 CASPT2 0.250 * * Sc+ 3D(d1s1) 0.000 CASPT2 0.250 * * Sc 2D(d1s2) 0.010 CASPT2 0.250 * * * * Contraction range: 4s3p1d - 10s9p8d5f4g2h * * Results(eV) * * Contraction CASPT2(Sc,2D) 2D IP EA (ds2p, 3F)* * MB: 4s3p1d -763.38290367 2.837 6.527 * * DZP:5s4p2d1f -763.54916130 1.599 6.407 * * TZP:6s5p3d2f1g -763.60845374 1.385 6.428 * * QZP:7s6p4d3f2g -763.63016227 1.319 6.449 -0.29 * * large:10s9p8d5f4g -763.63981345 1.304 6.567 -0.12 * * Primitive -763.64033261 1.304 6.471 -0.07 * * Expt: 1.427 6.561 0.19 * * Comment: the basis set is not diffuse enough for Sc- * ************************************************************************ Options OrbitalEnergies EndOptions 21.00 5 * s-type ANO's, max 10 functions can be used 21 10 2715278. 406598.4 92530.04 26207.92 8549.429 3085.975 1203.172 498.4869 216.7360 97.87476 45.20433 20.21187 9.574751 4.540346 1.995687 0.942215 0.417845 0.095761 0.051351 0.023878 0.009551 0.00011728 -0.00003471 0.00001218 -0.00000306 0.00000594 -0.00001460 0.00001860 -0.00001672 0.00002771 -0.00001965 0.00035022 -0.00010374 0.00003642 -0.00000916 0.00001776 -0.00004355 0.00005612 -0.00005224 0.00008725 -0.00005896 0.00100037 -0.00029671 0.00010417 -0.00002620 0.00005079 -0.00012528 0.00015687 -0.00013244 0.00021617 -0.00016691 0.00272442 -0.00081031 0.00028468 -0.00007155 0.00013891 -0.00033821 0.00044921 -0.00045863 0.00078315 -0.00046924 0.00749811 -0.00224151 0.00078746 -0.00019817 0.00038383 -0.00095667 0.00114908 -0.00081125 0.00125095 -0.00123507 0.02067573 -0.00624956 0.00220000 -0.00055276 0.00107464 -0.00258669 0.00360179 -0.00417338 0.00734378 -0.00377402 0.05480214 -0.01696298 0.00598016 -0.00150640 0.00291690 -0.00737208 0.00845187 -0.00449790 0.00613497 -0.00923796 0.13054551 -0.04261445 0.01513268 -0.00380406 0.00741625 -0.01765205 0.02608477 -0.03418491 0.06213507 -0.02832463 0.25655092 -0.09373538 0.03364383 -0.00850046 0.01648952 -0.04273288 0.04617857 -0.01220084 0.00825400 -0.05305504 0.35761472 -0.16537455 0.06118742 -0.01543770 0.03042801 -0.07113254 0.12228523 -0.19820214 0.38443942 -0.15673591 0.26545232 -0.17679755 0.06829175 -0.01748820 0.03415112 -0.09941864 0.07235800 0.13544284 -0.34716382 -0.03285802 0.06018972 0.06034730 -0.02508212 0.00669710 -0.01690760 0.10169267 -0.06517890 -0.39381087 0.77618288 0.29535196 -0.00132919 0.50843853 -0.27355616 0.07215728 -0.14209177 0.27118188 -0.81656876 2.12276223 -4.64767545 1.69673141 0.00199458 0.49715342 -0.43427156 0.12380854 -0.28512267 1.04318257 -0.68740036 -2.43293369 8.71236853 -4.80659461 -0.00092625 0.09009201 0.07490723 -0.03251648 0.21523096 -1.87674167 4.81357313 -0.42971678 -9.60558631 6.95292032 0.00042361 -0.00278433 0.71053805 -0.24478653 0.71295477 -0.81959128 -5.93754440 3.51968613 7.15994674 -6.92084726 -0.00018017 0.00226375 0.43702967 -0.32729512 -0.14094746 2.42977897 2.71278032 -3.83765549 -2.98910010 4.54521752 0.00009340 -0.00070124 0.02690250 0.36396253 -1.95431103 -1.39953682 1.41129934 5.92935473 0.12899995 -6.81085091 -0.00009150 0.00072076 -0.01205279 0.60362214 0.92097610 -0.17597975 -3.24517285 -6.62574886 2.03260392 10.16693121 0.00003978 -0.00029228 0.00584327 0.20820856 0.77101910 0.77538331 1.74648924 2.05569618 -3.06404879 -7.33174186 -0.00000932 0.00007042 -0.00104450 0.00778368 0.09528072 0.05343629 0.01747723 0.44830391 1.66902293 2.75520485 4 -166.8194 -19.2606 -2.5908 -0.2116 * p-type ANO's, max 9 functions can be used 15 9 4609.885 1092.156 354.3368 134.8076 56.60258 25.33410 11.74033 5.569259 2.594958 1.196351 0.535059 0.220776 0.088310 0.035324 0.014130 0.00031043 -0.00010416 0.00008491 -0.00015494 0.00016950 -0.00028154 0.00085191 -0.00121517 0.00716902 0.00195227 -0.00065561 0.00017473 -0.00075910 -0.00093345 -0.00107785 0.00033474 0.00317872 -0.00523866 0.00990042 -0.00334890 0.00120826 -0.00387650 -0.00270416 -0.00665440 0.01248808 0.01410244 0.00988889 0.03862171 -0.01320737 0.00464544 -0.01630308 -0.01320164 -0.02429992 0.01835725 0.02861976 0.06323058 0.11640280 -0.04099372 0.01406377 -0.04750004 -0.03852082 -0.08664672 0.17083297 0.25459798 0.03718208 0.25538719 -0.09302893 0.03357192 -0.12225418 -0.10284026 -0.19437255 0.10598729 0.11692039 0.53932964 0.37949204 -0.14698909 0.04890972 -0.14600429 -0.10314247 -0.24752567 0.72741146 0.95930772 -0.83844203 0.30782242 -0.11110444 0.04600417 -0.19913141 -0.14006192 0.02212708 -1.63786510 -3.79312801 -0.16240387 0.08641751 0.15910483 -0.08824838 0.58468572 0.77563834 1.76179199 0.18188703 5.50735029 1.68023375 0.00261644 0.46773335 -0.20090711 0.74153522 -0.03231213 -2.06755878 2.26999541 -5.00861330 -2.78076595 0.00125392 0.42923900 -0.15707544 -0.86011413 -1.05251326 0.21640766 -3.39798734 3.19218077 3.22712274 -0.00045352 0.10625437 0.15390666 -0.58654038 0.56123764 1.47640693 2.86307699 -1.29611815 -3.40067930 0.00023010 -0.00236794 0.68276987 0.37088444 0.87346781 -1.55236390 -1.40807591 -0.15617746 3.56143629 -0.00010934 0.00286464 0.28421635 0.30433955 -0.84394493 0.45040687 -0.04542150 0.96704603 -3.19375410 0.00003433 -0.00082416 0.01667337 0.05958224 -0.35300275 0.37691032 0.50248704 -0.75538688 1.69277261 2 -15.6810 -1.5712 * d-type ANO's, max 8 functions can be used 10 8 110.2197 32.80041 12.31300 5.063819 2.225547 0.992343 0.436361 0.185705 0.073441 0.029376 0.00093122 -0.00048128 0.00049844 -0.00154843 0.00417297 -0.01309963 0.02360489 -0.05070486 0.00734882 -0.00331189 0.00370177 -0.02995173 0.06492716 -0.07299145 0.05621146 -0.34801601 0.03080858 -0.01255705 0.02259298 -0.06330481 0.14000641 -0.39970259 0.68362158 -0.96710700 0.09100585 -0.02704299 0.08396921 -0.42177827 0.90900676 -0.57646204 -0.69638238 2.27883867 0.20274797 -0.33488088 -0.63640460 -0.75589902 -0.95364784 1.75493639 -0.19445327 -2.76046733 0.30299169 -0.41812206 -0.14944060 1.31993472 -0.15066619 -2.06137162 1.36145524 2.60807601 0.32889815 0.07446593 0.81895922 -0.18152779 1.07167802 1.38500360 -2.21485604 -2.14982282 0.28080470 0.42117889 0.16041512 -0.61799210 -0.98384121 -0.12866967 2.41022449 1.54717091 0.13285124 0.40589049 -0.60935095 0.31090988 -0.03208102 -0.86253201 -2.03248799 -0.95279744 0.01495124 0.08785959 -0.24066336 0.24354919 0.64143990 0.85979279 1.10799462 0.40957883 1 -0.3376 * f-type ANO's, max 5 functions can be used 6 5 2.8415 1.1263 0.4464 0.1769 0.0701 0.0278 0.24932834 -0.39758939 0.84207781 -0.94777243 0.36376005 0.57169927 -0.42574637 -0.50399270 1.49009619 -0.79688820 0.29935518 0.58831549 -0.53881259 -1.28265386 1.26874594 0.12779683 0.39904303 0.67511398 0.37931282 -1.56053494 0.02107483 0.14553485 0.20233368 0.39444103 1.03865555 0.00181049 -0.00067927 0.04617817 0.08694789 0.23825206 0 * g-type ANO's, max 4 functions can be used 4 4 1.6071 0.6317 0.2483 0.0976 0.84046300 -0.73348366 0.57479553 -0.19836862 0.20953413 0.79893763 -1.19437940 0.63281786 0.09751417 0.34342990 0.94025214 -1.22380958 0.00040118 0.16154183 0.24915257 1.23530093 0 * h-type ANO's, max 2 functions can be used 2 2 2.0089 0.7896 0.82018641 -0.81775737 0.29226665 1.12071989 0 ************************************************************************ /Ti.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Ti Titanium atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3d,4s,4p orbitals. 3s, 3p correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Ti 3F(d2s2) 0.000 CASPT2 0.200 * * Ti 1D(d2s2) 0.000 CASPT2 0.200 * * Ti 5F(d3s1) 0.000 CASPT2 0.200 * * Ti+ 4F(d2s1) 0.000 CASPT2 0.200 * * Ti 3F(d2s2) 0.010 CASPT2 0.200 * * * * Contraction range: 4s3p1d - 10s9p8d6f4g2h * * Results(eV) Active space: 3d,3d',4s,4p * * Contraction CASPT2(Ti,3F) 1D 5F IP EA * * MB: 4s3p1d -852.83073569 0.960 2.537 6.765 -3.874 * * DZP:5s4p2d1f -852.98141424 0.846 1.049 6.709 -1.294 * * TZP:6s5p3d2f1g -853.09932953 0.724 0.730 6.752 -0.439 * * QZP:7s6p4d3f2g -853.12995237 0.649 0.695 6.784 -0.238 * * large:10s9p8d5f4g -853.15005243 0.737 0.704 6.826 -0.093+ * * Primitive -853.15216878 0.769 0.728 6.841 - * * Expt: 0.871 0.805 6.828 0.079 * * Comment: Ti-, d3s2 4F, no spin-orbit correction * * + Imaginary shift 0.05, not enough diffuse functions. * ************************************************************************ Options OrbitalEnergies EndOptions 22.00 5 * s-type ANO's, max 10 functions can be used 21 10 3014643. 451432.9 102733.8 29098.17 9492.330 3426.346 1335.896 553.5026 240.6925 108.7293 50.26457 22.58004 10.71432 5.093546 2.244183 1.059570 0.468849 0.106143 0.055262 0.025465 0.010186 0.00012317 -0.00003680 0.00001314 -0.00000326 0.00000759 -0.00001433 0.00001811 -0.00002096 0.00003399 -0.00000879 0.00036554 -0.00010930 0.00003904 -0.00000969 0.00002257 -0.00004253 0.00005400 -0.00006505 0.00010457 -0.00002409 0.00103588 -0.00031017 0.00011078 -0.00002751 0.00006386 -0.00012114 0.00015192 -0.00016379 0.00026960 -0.00008358 0.00279034 -0.00083787 0.00029947 -0.00007434 0.00017372 -0.00032488 0.00041795 -0.00056098 0.00088672 -0.00014184 0.00758506 -0.00228967 0.00081827 -0.00020322 0.00046973 -0.00090138 0.00111147 -0.00097480 0.00167221 -0.00078699 0.02068932 -0.00631478 0.00226184 -0.00056153 0.00131968 -0.00243629 0.00320160 -0.00502028 0.00781274 -0.00055972 0.05449467 -0.01703492 0.00610943 -0.00151811 0.00349189 -0.00680769 0.00825330 -0.00519181 0.00968466 -0.00748713 0.12954838 -0.04268958 0.01542823 -0.00383425 0.00908121 -0.01654666 0.02240726 -0.04100772 0.06378316 -0.00035820 0.25485025 -0.09396232 0.03431662 -0.00854803 0.01955805 -0.03920637 0.04683462 -0.01280622 0.03394914 -0.05697074 0.35683821 -0.16612908 0.06260810 -0.01563864 0.03787551 -0.06750773 0.09981931 -0.23958267 0.38538476 0.02184453 0.26751159 -0.17908936 0.07044192 -0.01772723 0.03933582 -0.09004351 0.09613448 0.17145332 -0.25481747 -0.22751408 0.06195837 0.05738134 -0.02421182 0.00616375 -0.01260866 0.08090301 -0.11645882 -0.51272601 0.51359724 0.73956023 -0.00118371 0.50996669 -0.28245158 0.07434263 -0.18987853 0.28175798 -0.56862562 2.62256234 -4.79153950 -0.56962240 0.00194823 0.49833088 -0.44183360 0.12361403 -0.32565756 0.95166721 -1.04479567 -3.02985092 9.83168905 -0.37064823 -0.00090610 0.09038642 0.08932055 -0.03457022 0.23229480 -1.77789878 4.88525435 -0.27373871 -11.77264614 1.34640074 0.00040705 -0.00258088 0.72058523 -0.25599053 1.02546936 -0.75232132 -5.57516098 3.74707491 9.75816860 -1.77896281 -0.00017073 0.00222186 0.42331750 -0.30501912 -0.52364155 2.39596864 2.29434963 -4.05430432 -4.99745672 1.48044350 0.00008299 -0.00067120 0.02276388 0.38640526 -1.93317484 -1.64840374 1.94697355 6.27819904 3.74237030 -3.53519080 -0.00008098 0.00064246 -0.01070251 0.59579040 1.31112274 -0.04430021 -4.17920391 -7.83822294 -3.67578917 6.79556957 0.00003608 -0.00028426 0.00473925 0.19644917 0.45686216 0.91680914 2.56920098 3.74116222 1.21092060 -6.55303540 -0.00000867 0.00006818 -0.00093904 -0.00127771 0.07580526 0.01037959 -0.26822230 -0.44067015 0.08534840 3.15952842 4 -184.3952 -21.6486 -2.9047 -0.2226 * p-type ANO's, max 9 functions can be used 15 9 5181.157 1227.461 398.2712 151.5867 63.69633 28.54733 13.26129 6.310352 2.951875 1.365370 0.611415 0.252548 0.101019 0.040408 0.016163 0.00031626 -0.00010872 0.00003824 -0.00012819 0.00011172 -0.00012977 0.00025051 -0.00037246 0.00034114 0.00193961 -0.00066722 0.00023879 -0.00082617 0.00071219 -0.00078936 0.00103424 -0.00079739 0.00201690 0.00977044 -0.00338660 0.00118768 -0.00396559 0.00349270 -0.00411195 0.00854734 -0.01370515 0.01157828 0.03810385 -0.01335155 0.00479866 -0.01676465 0.01465581 -0.01626815 0.02088535 -0.01543634 0.04504522 0.11523205 -0.04161245 0.01463528 -0.04938659 0.04495762 -0.05384044 0.11919229 -0.20633630 0.19047364 0.25429609 -0.09507236 0.03481482 -0.12669410 0.11720784 -0.13098876 0.15342971 -0.05329493 0.30363463 0.37970141 -0.15119269 0.05209562 -0.15729800 0.12530425 -0.15392437 0.45291565 -0.94160517 0.39864634 0.30834524 -0.11253330 0.04654766 -0.20157609 0.12280313 -0.06269504 -0.67897434 2.71037486 -3.06696245 0.08696472 0.16532336 -0.09251995 0.63069171 -0.98107966 1.19282253 -1.20253715 -2.53171191 5.36665894 0.00287816 0.47333453 -0.20846919 0.73580838 0.42749608 -1.06659468 2.89438244 0.48573770 -5.92291665 0.00128131 0.42289750 -0.16000112 -0.93877014 0.92642770 -0.34377833 -2.44587589 1.62810417 5.06123786 -0.00041795 0.10165550 0.17255858 -0.56808502 -1.03465653 1.03416131 0.60395736 -2.83249097 -3.84669989 0.00022087 -0.00229805 0.71715832 0.49410830 0.01842836 -0.13948481 1.19782912 3.06756929 2.80018508 -0.00010586 0.00251121 0.24360236 0.23071675 -0.00118973 -1.24724493 -1.75724787 -2.28365082 -1.69279370 0.00003303 -0.00074868 -0.00394701 0.02022856 0.80346715 1.32598656 0.82272702 0.83302581 0.57379603 2 -17.8164 -1.7968 * d-type ANO's, max 8 functions can be used 10 8 134.3565 40.04189 15.12976 6.276990 2.781410 1.253602 0.557405 0.239759 0.095287 0.038115 0.00089896 -0.00083752 0.00019934 -0.00280896 0.00446721 -0.01015974 0.02050557 -0.04658914 0.00723903 -0.00617251 0.00019435 -0.03476724 0.05623668 -0.06550602 0.04465908 -0.30913607 0.03124217 -0.02901001 0.00256716 -0.11283594 0.17623704 -0.33248418 0.65086305 -1.09140076 0.09363171 -0.07066580 -0.03369420 -0.48897925 0.81978278 -0.65971075 -0.56089879 2.45039984 0.20443835 -0.26661009 0.51731236 -0.63409627 -0.99677646 1.94472379 -0.42894253 -2.87610669 0.30664412 -0.34862343 0.30623308 1.24594328 -0.19424181 -2.27438937 1.59756568 2.61227088 0.33210953 -0.02932713 -0.78758063 -0.12766027 1.30911971 1.52099127 -2.35856543 -2.06416011 0.26831892 0.40768679 -0.32604092 -0.62020323 -1.22106613 -0.21100101 2.46689460 1.44821722 0.12527706 0.47148833 0.63516569 0.29573043 0.14358484 -0.83607517 -2.07764140 -0.91194908 0.01599311 0.11527172 0.24238653 0.16844066 0.53818751 0.87469937 1.16368538 0.42140392 1 -0.4318 * f-type ANO's, max 6 functions can be used 6 6 4.2464 1.6831 .6671 .2644 .1048 .0415 0.12281797 -0.17995035 0.44821853 -1.01112352 0.81537297 -0.18669170 0.48112321 -0.60811483 0.36935777 0.99751121 -1.34148872 0.39320831 0.42294906 0.24422515 -1.04524937 -0.17606483 1.56218474 -0.69398127 0.20575283 0.51214374 0.41078168 -0.65695265 -1.41634306 1.17147716 0.06744812 0.28103372 0.40202786 0.65116746 0.61047176 -1.62491988 0.00932721 0.05131100 0.12974150 0.15094984 0.31513294 1.35122409 0 * g-type ANO's, max 4 functions can be used 4 4 2.4017 .9440 .3710 .1458 0.59077386 -0.72173132 0.78953672 -0.34739954 0.46198525 0.34859672 -1.19346228 0.86551367 0.14412198 0.54563093 0.56563710 -1.36732256 0.04639789 0.24376809 0.42496691 1.17109042 0 * h-type ANO's, max 2 functions can be used 2 2 3.0021 1.1800 0.60757892 -0.98605512 0.54482267 1.02206903 0 ************************************************************************ /V.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * V Vanadium atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3d,4s,4p orbitals. 3s, 3p correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * V 4F(d3s2) 0.000 CASPT2 0.200 * * V 6D(d4s1) 0.000 CASPT2 0.200 * * V+ 5D(d4s0) 0.000 CASPT2 0.200 * * V- 5D(d4s2) 0.000 CASPT2 0.200 * * V 4F(d3s2) 0.010 CASPT2 0.200 * * * * Contraction range: 4s3p1d - 10s9p8d6f4g2h * * Results(eV) Active space: 3d,3d',4s,4p (no 3d' with 4s3p1d) * * Contraction CASPT2(V,4F) 6D IP EA * * MB: 4s3p1d -948.18472939 1.016 6.805 -1.699 * * DZP:5s4p2d1f -948.42454747 0.193 6.864 0.131 * * TZP:6s5p3d2f1g -948.53092457 0.084 6.594 0.491 * * QZP:7s6p4d3f2g -948.56960491 0.078 6.620 0.559 * * large:10s9p8d5f4g -948.59449807 0.100 6.637 0.587 * * Primitive -948.59518492 0.101 6.638 0.587 * * Expt: 0.245 6.732 0.525 * * Comment: V-, d4s2 5D, no spin-orbit correction * ************************************************************************ Options OrbitalEnergies EndOptions 23.00 5 * s-type ANO's, max 10 functions can be used 21 10 3321857. 497435.6 113202.7 32063.33 10459.62 3775.506 1472.040 609.9331 265.2634 119.8607 55.44891 24.98372 11.88056 5.660311 2.495703 1.177866 0.520044 0.115965 0.058938 0.026946 0.010778 0.00012948 -0.00003901 0.00001405 -0.00000317 0.00000407 -0.00001450 0.00001381 -0.00002274 0.00001926 -0.00003372 0.00038208 -0.00011522 0.00004151 -0.00000936 0.00001203 -0.00004282 0.00004075 -0.00006865 0.00005996 -0.00010230 0.00107496 -0.00032467 0.00011696 -0.00002638 0.00003384 -0.00012079 0.00011530 -0.00018263 0.00014609 -0.00026809 0.00286669 -0.00086833 0.00031302 -0.00007057 0.00009086 -0.00032245 0.00030579 -0.00054962 0.00052118 -0.00083573 0.00770350 -0.00234619 0.00084572 -0.00019084 0.00024413 -0.00087603 0.00084172 -0.00120143 0.00079238 -0.00169623 0.02079278 -0.00640358 0.00231351 -0.00052149 0.00067381 -0.00237774 0.00223931 -0.00446713 0.00474288 -0.00705045 0.05441135 -0.01716466 0.00620981 -0.00140244 0.00178831 -0.00646862 0.00628134 -0.00778397 0.00342798 -0.01031450 0.12901235 -0.04289450 0.01563911 -0.00352785 0.00457986 -0.01608040 0.01506661 -0.03377496 0.03978423 -0.05613508 0.25379742 -0.09439851 0.03478863 -0.00787900 0.01000916 -0.03676928 0.03647079 -0.03606713 0.00057518 -0.04295493 0.35625600 -0.16707698 0.06355896 -0.01439982 0.01894142 -0.06620562 0.06214819 -0.17721064 0.24548744 -0.33348200 0.26871717 -0.18084913 0.07186446 -0.01647727 0.02048627 -0.08095280 0.08737780 0.01849499 -0.23378137 0.16942170 0.06302411 0.05662321 -0.02425207 0.00573903 -0.00619923 0.05353183 -0.10017585 -0.18491561 0.62475628 -0.32922889 -0.00112494 0.51263665 -0.28933738 0.06884586 -0.09440141 0.30428096 -0.26902432 1.63005367 -3.04358903 4.29984722 0.00191363 0.49766194 -0.44422145 0.11319684 -0.15300222 0.79517293 -1.00739080 -0.61400823 4.86112407 -9.15368685 -0.00088901 0.08966571 0.10545804 -0.03689110 0.07724335 -1.24489736 2.91908636 -3.98621700 -3.86266178 11.25665260 0.00039618 -0.00243030 0.71465146 -0.22694062 0.41762436 -1.16128750 -1.72720538 6.64667625 1.16424236 -9.62704733 -0.00016285 0.00221540 0.41811969 -0.26871847 0.07927083 1.87138227 -0.88843711 -4.48414100 1.02463087 5.20665932 0.00007557 -0.00057641 0.02489953 0.28234589 -1.05510740 0.45490844 3.46228669 2.41248644 -4.83434565 -4.98112115 -0.00007302 0.00060410 -0.01112400 0.57057434 -0.10702211 -1.39937891 -3.20020528 -0.79670379 8.45424533 6.43312253 0.00003331 -0.00024602 0.00628057 0.24466192 0.42042698 0.17232374 -0.08574470 -1.20982291 -6.66148568 -4.07806745 -0.00000825 0.00006682 -0.00095026 0.07991943 0.74808385 0.57177749 0.92852369 0.88911366 2.43600084 1.29339440 4 -202.8621 -24.4289 -3.2247 -0.2334 * p-type ANO's, max 9 functions can be used 15 9 5777.377 1368.674 444.1233 169.0991 71.10191 31.90311 14.85109 7.085227 3.324422 1.541164 0.690520 0.285424 0.114170 0.045668 0.018267 0.00032371 -0.00011276 0.00003402 -0.00012163 0.00010008 -0.00019531 0.00022514 -0.00034033 0.00038021 0.00193724 -0.00067542 0.00020639 -0.00075866 0.00063326 -0.00109254 0.00079152 -0.00071699 0.00204257 0.00968846 -0.00340332 0.00102489 -0.00364845 0.00300419 -0.00608245 0.00762562 -0.01220651 0.01264723 0.03774763 -0.01340941 0.00411408 -0.01524904 0.01285554 -0.02227160 0.01559529 -0.01342625 0.04491240 0.11444041 -0.04190393 0.01266689 -0.04546480 0.03806367 -0.08076088 0.10796557 -0.18218678 0.20556356 0.25370110 -0.09630733 0.03003678 -0.11526946 0.10099912 -0.17847538 0.10757403 -0.05031687 0.30811075 0.37997543 -0.15366621 0.04594118 -0.15213463 0.11511575 -0.25447305 0.45288741 -0.86496005 0.50196843 0.30835165 -0.11264046 0.03809913 -0.17389634 0.14470709 0.01180761 -0.79946031 2.33030868 -3.37679713 0.08714081 0.16995361 -0.07903877 0.54542662 -0.71970745 1.68998709 -0.67273101 -1.82159552 5.71219721 0.00313832 0.47132669 -0.17628106 0.67364730 -0.15706844 -1.85396049 2.29326177 -0.32366664 -6.07251024 0.00134573 0.41881449 -0.12752231 -0.70032964 1.10938773 -0.02103119 -2.28419309 2.24839440 4.94565963 -0.00037039 0.10554730 0.10667692 -0.58708273 -0.30682590 1.46128071 0.91125846 -3.16070248 -3.52821952 0.00022150 -0.00215412 0.56779819 0.10153989 -1.05182665 -1.10230932 0.84934095 3.22629432 2.40013789 -0.00010353 0.00264871 0.40184223 0.40711371 0.66184979 -0.16545630 -1.91157810 -2.53348269 -1.41337220 0.00003153 -0.00082512 0.07017779 0.13488839 0.46393747 0.65749830 1.34379514 1.16347855 0.52520252 2 -20.0609 -2.0240 * d-type ANO's, max 8 functions can be used 10 8 155.8527 46.49771 17.62999 7.354672 3.274051 1.482482 0.661351 0.284826 0.112899 0.045160 0.00087674 -0.00088350 0.00086039 -0.00223792 0.00354989 -0.00629620 0.01713096 -0.04548719 0.00713155 -0.00670878 0.00572103 -0.02364143 0.04781117 -0.06490533 0.04529675 -0.24845082 0.03121985 -0.03168021 0.02991423 -0.08870259 0.15079605 -0.23773536 0.57252774 -1.26167264 0.09430060 -0.08417721 0.05513010 -0.32722894 0.72758258 -0.86922563 -0.09709192 2.63238545 0.20402959 -0.25205941 0.44976061 -0.60632698 -0.35064210 1.89602250 -1.31180699 -2.96479088 0.30345052 -0.31751105 0.23985957 0.79239491 -0.96862093 -1.49983986 2.56833634 2.55846283 0.32554904 -0.04679054 -0.60303981 0.41280429 1.26553428 0.10823429 -3.03423692 -1.88251106 0.26826185 0.34776256 -0.37149616 -0.68982325 -0.32673658 1.12103910 2.63472910 1.19792911 0.13633271 0.45179959 0.32122692 -0.20217541 -0.73139433 -1.45205536 -1.77756785 -0.65568645 0.02651708 0.22726098 0.52020827 0.61302997 0.77597725 0.84576973 0.78059441 0.25580737 1 -0.5004 * f-type ANO's, max 6 functions can be used 6 6 5.9066 2.3412 .9279 .3678 .1458 .0578 0.07047202 -0.09277495 0.22465606 -0.61121870 1.08952600 -0.58806183 0.38655031 -0.58481730 0.67689067 0.08193073 -1.32849447 0.98278414 0.48045406 -0.01552132 -0.90547641 0.81387835 0.93755283 -1.30108658 0.26238154 0.50456977 -0.01571919 -1.10116867 -0.24710264 1.63987798 0.10125716 0.36106983 0.47191612 0.37379282 -0.52614517 -1.70567262 0.02013715 0.12262722 0.28238716 0.47633916 0.70678585 1.07216584 0 * g-type ANO's, max 4 functions can be used 4 4 3.3406 1.3130 .5161 .2028 0.41015760 -0.62499559 0.86772616 -0.54968883 0.58350211 0.02021418 -0.96435774 1.11263659 0.19872809 0.59292039 0.12107671 -1.44999611 0.07505598 0.34803248 0.62505513 1.04689262 0 * h-type ANO's, max 2 functions can be used 2 2 1.6412 0.6451 0.95766170 -0.65143445 0.07926809 1.15550827 0 ************************************************************************ /Cr.ano-rcc.Roos.21s15p10d6f4g2h.10s10p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Cr Chromium atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Cr 7S(d5s) 0.000 CASPT2 0.250 * * Cr 5D(d4s2) 0.000 CASPT2 0.250 * * Cr+ 5D(d5) 0.000 CASPT2 0.250 * * Cr 7S(d5s) 0.010 CASPT2 0.250 * * * * Contraction range: 4s2p1d - 10s10p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Cr,7S) 5D IP EA * * MB: 4s2p1d -1049.66487706 1.736 5.960(+) * * DZP:5s3p2d1f -1049.94616864 1.208 6.542 * * TZP:6s4p3d2f1g -1050.10326645 1.278 6.669 * * QZP:7s5p4d3f2g -1050.14283221 1.219 6.732 * * large:10s10p8d6f4g -1050.17463027 1.163 6.757 0.557 * * Primitive: 1.161 6.761 * * Expt.(J-averaged) 1.003 6.763 0.666 * * (+) only 3d,4s,4p active * * An imaginary level shift of 0.05 was used * * Polarizability: (FFPT/CASPT2) 78.40 (CRC:78.3+-19.6) * ************************************************************************ Options OrbitalEnergies EndOptions 24.00 5 * s-type ANO's, max 10 functions can be used 21 10 6177194. 924929.5 210486.5 59620.05 19450.76 7022.056 2738.763 1135.814 495.0923 224.7487 105.3836 50.19359 22.24957 10.98265 5.383665 2.343685 1.105202 0.487848 0.089599 0.033423 0.013369 0.00009145 -0.00002777 0.00001008 -0.00000231 0.00000841 -0.00000937 0.00001168 -0.00001255 0.00002238 -0.00004046 0.00026397 -0.00008020 0.00002913 -0.00000666 0.00002426 -0.00002706 0.00003342 -0.00003529 0.00006357 -0.00012619 0.00071915 -0.00021881 0.00007950 -0.00001820 0.00006656 -0.00007392 0.00009358 -0.00010323 0.00018158 -0.00027785 0.00182969 -0.00055767 0.00020253 -0.00004627 0.00016766 -0.00018807 0.00022562 -0.00022500 0.00041735 -0.00107697 0.00464661 -0.00142306 0.00051770 -0.00011880 0.00043756 -0.00048189 0.00063710 -0.00075526 0.00128873 -0.00103754 0.01191432 -0.00367131 0.00133402 -0.00030397 0.00109160 -0.00123941 0.00139806 -0.00120903 0.00240264 -0.00976179 0.03051981 -0.00956592 0.00349204 -0.00080427 0.00299320 -0.00325615 0.00457552 -0.00592697 0.00983009 0.00029021 0.07453104 -0.02405646 0.00878058 -0.00199471 0.00709750 -0.00818984 0.00857139 -0.00588598 0.01323735 -0.08624978 0.16204338 -0.05612927 0.02075077 -0.00480670 0.01815688 -0.01949843 0.02954674 -0.04187568 0.06849793 0.04906684 0.28541512 -0.11301032 0.04220117 -0.00955580 0.03358117 -0.03994725 0.03681459 -0.01243911 0.04532798 -0.60599439 0.34331785 -0.17949366 0.07003056 -0.01650974 0.06539583 -0.06864205 0.12536658 -0.20857816 0.34519645 0.50824316 0.20950325 -0.14572288 0.05876169 -0.01286528 0.03837599 -0.05485141 -0.01287288 0.17594873 -0.26667570 -1.95178644 0.03521500 0.16918664 -0.07674498 0.01607018 -0.05129997 0.10415674 0.01841287 -0.38251089 0.34475079 8.68692318 -0.00225118 0.55840245 -0.35747656 0.09276904 -0.40022297 0.39482367 -1.12149016 2.33047400 -4.53027545 -14.63836651 0.00151525 0.39613231 -0.37354084 0.08824630 -0.39301662 0.66158909 0.41177568 -3.03464030 9.57643315 13.22710832 -0.00067826 0.05144651 0.28242076 -0.07100056 1.06686323 -2.44878743 3.23561173 0.45317400 -11.35724386 -8.87964390 0.00027409 -0.00150000 0.71155179 -0.28668464 0.69646989 1.17715282 -5.05466290 2.34934069 9.07106042 5.11554750 -0.00009810 0.00129699 0.29470993 -0.17528576 -1.25691133 0.97430652 2.80914087 -2.48972051 -4.03315364 -1.77913892 0.00002301 -0.00010617 0.00780858 0.72504182 -0.70331414 -1.82569065 -0.10093798 2.64178517 1.69417492 0.52163269 -0.00001649 0.00015282 -0.00120279 0.41225293 0.99893106 1.16767609 -1.41217941 -3.59560908 -1.59594606 -0.40718530 0.00000577 -0.00003964 0.00068622 0.01202132 0.05465484 0.25630794 1.37821972 2.08510479 0.72860195 0.16053700 4 -222.2238 -26.7836 -3.5526 -0.2438 * p-type ANO's, max 10 functions can be used 15 10 6268.921 1485.118 481.9146 183.5142 77.19005 34.65178 16.14846 7.710939 3.607154 1.667362 0.739088 0.301326 0.120530 0.048212 0.019285 0.00034188 -0.00012053 0.00004885 -0.00013505 0.00009271 -0.00019148 0.00024985 -0.00037368 0.00034474 -0.00003636 0.00200593 -0.00070743 0.00029137 -0.00082498 0.00056689 -0.00103477 0.00085535 -0.00075310 0.00244297 -0.01077486 0.00995929 -0.00354289 0.00143204 -0.00394439 0.00272001 -0.00582660 0.00828455 -0.01319048 0.01054263 0.00862971 0.03868299 -0.01390766 0.00575906 -0.01643488 0.01140379 -0.02081494 0.01651335 -0.01365829 0.05399988 -0.25830179 0.11699231 -0.04344308 0.01765345 -0.04903360 0.03454172 -0.07712172 0.11669010 -0.19676850 0.17325939 0.03820620 0.25830537 -0.09941202 0.04209996 -0.12387195 0.08901417 -0.16311382 0.11040607 -0.04328749 0.40573150 -2.15265306 0.38273251 -0.15756133 0.06271668 -0.16230302 0.10540588 -0.25327404 0.49927094 -0.94365746 0.19417433 5.56208008 0.30241223 -0.10683953 0.05174905 -0.17524698 0.10539633 0.05293008 -0.89359977 2.64036714 -2.86407111 -6.77991534 0.08149661 0.18829086 -0.13643486 0.65753339 -0.69714203 1.53205675 -0.64495013 -2.38473087 5.21946092 5.68233614 0.00265693 0.48085767 -0.25003371 0.60326583 0.06737157 -1.68371914 2.30203058 0.33616031 -5.75676675 -3.91456776 0.00140470 0.40418365 -0.05614525 -0.87941767 0.88870186 -0.06212182 -2.21755989 1.69887168 4.84719465 2.36090598 -0.00033586 0.09463391 0.20635554 -0.47636239 -0.45488554 1.30846572 0.72597085 -2.85068030 -3.64383296 -1.37393290 0.00022458 -0.00209463 0.57433022 0.33398189 -0.67825279 -0.72456609 1.08984208 3.09918394 2.61151906 0.82104738 -0.00010124 0.00242257 0.31611596 0.29650142 0.30243199 -0.59401033 -1.96604689 -2.40613436 -1.56465540 -0.43427780 0.00003200 -0.00069538 0.03933545 0.13224469 0.74005701 0.85086129 1.19421353 1.02587086 0.56861292 0.14629158 2 -22.4137 -2.2531 * d-type ANO's, max 8 functions can be used 10 8 150.8341 44.99723 16.96088 7.040154 3.103878 1.375896 0.592282 0.242138 0.091284 0.036514 0.00122894 -0.00144144 0.00130170 -0.00367410 0.00519395 -0.00920766 0.02173217 -0.04380044 0.00976140 -0.01151219 0.01403908 -0.04400246 0.04948725 -0.04928127 0.04490865 -0.19995424 0.04152060 -0.04955739 0.04465178 -0.14162937 0.20152232 -0.32722521 0.69670933 -1.21717478 0.12137564 -0.14046714 0.16785378 -0.59388512 0.66797852 -0.51659963 -0.51399425 2.57715566 0.24225323 -0.35236376 0.56554635 -0.08180819 -0.94834133 1.62729966 -0.62359569 -2.94457731 0.32842158 -0.28713174 -0.27328445 1.03898264 -0.01487639 -1.65812421 1.80332928 2.55593877 0.32493682 0.17370161 -0.67078240 -0.47785686 0.88909854 0.63593121 -2.39593427 -1.89611850 0.23564646 0.50597066 0.13516215 -0.39842408 -0.70699472 0.60930800 2.26297124 1.24253532 0.08638247 0.29769652 0.51342930 0.24961794 -0.29090798 -1.32670750 -1.69089252 -0.72907126 0.00076526 0.04019126 0.20209493 0.40884816 0.83649173 0.97604716 0.79810813 0.30106164 1 -0.5609 * f-type ANO's, max 6 functions can be used 6 6 7.7139 3.0575 1.2119 .4803 .1904 .0755 0.04988720 -0.06200838 0.15989565 -0.49316454 1.10223597 -0.69314983 0.33566733 -0.60388618 0.73415093 -0.15558132 -1.21829287 1.07823653 0.51247862 -0.08082955 -0.85386606 0.99574968 0.72073433 -1.33249144 0.28739317 0.53884315 -0.06794291 -1.13929615 -0.00390635 1.61567689 0.10021389 0.32972156 0.48655510 0.33200550 -0.69448554 -1.65604447 0.01734514 0.12597708 0.31564261 0.50842719 0.74231483 1.02306059 0 * g-type ANO's, max 4 functions can be used 4 4 4.3627 1.7148 0.6740 0.2649 0.31481521 -0.63319483 0.88352283 -0.57739243 0.64209523 -0.06778703 -0.94424318 1.09563481 0.22925878 0.66917706 0.17262380 -1.40659885 0.05647039 0.25858078 0.61997778 1.07677193 0 * h-type ANO's, max 2 functions can be used 2 2 2.1435 0.8425 0.87391090 -0.76006936 0.21535918 1.13800093 0 ************************************************************************ /Mn.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Mn Manganese atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f CASPT2 optimized for the GS, even-tempered * * 4g CASPT2 optimized for the GS, even-tempered * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Mn 6S(d5s2) 0.000 CASPT2 1/4 * * Mn 4D(d6s1) 0.000 CASPT2 1/4 * * Mn+ 7S(d5s1) 0.000 CASPT2 1/4 * * Mn 6S(d6s2) 0.010 CASPT2 1/4 * * * * Contraction range: 4s3p1d - 10s9p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Mn,6S) 4D(d6s1) 7S(d7s1) * * MB: 4s3p1d -1157.43015962 3.770 7.388(+) * * DZP:5s4p2d1f -1157.70975259 3.477 7.142 * * TZP:6s5p3d2f1g -1157.79416166 3.350 7.187 * * QZP:7s6p4d3f2g -1157.82560638 3.293 7.251 * * large:10s9p8d6f4g -1157.85379655 3.267 7.281 * * Primitive: -1157.85428114 3.237 7.281 * * Expt.(J-averaged) 2.915 7.434 * * (+) only 3d,4s,4p active * * Polarizability: (FFPT/CASPT2) 66.81 (CRC:63.44+-15.8) * ************************************************************************ Options OrbitalEnergies EndOptions 25.00 5 * s-type ANO's, max 10 functions can be used 21 10 3960805. 593115.5 134976.8 38230.67 12471.54 4501.743 1755.212 727.3039 316.3678 143.0098 66.21805 29.91896 14.30318 6.839451 3.012374 1.418808 0.623624 0.134098 0.065548 0.029584 0.011834 0.00014324 -0.00004381 0.00001613 -0.00000363 0.00000553 -0.00001378 0.00001320 -0.00001906 0.00001831 -0.00003271 0.00041829 -0.00012806 0.00004714 -0.00001060 0.00001619 -0.00004025 0.00003847 -0.00005696 0.00005719 -0.00010091 0.00116186 -0.00035630 0.00013116 -0.00002949 0.00004486 -0.00011225 0.00010810 -0.00014963 0.00013230 -0.00024175 0.00304346 -0.00093621 0.00034493 -0.00007755 0.00011907 -0.00029353 0.00027789 -0.00044251 0.00049849 -0.00085725 0.00800971 -0.00247811 0.00091281 -0.00020533 0.00030996 -0.00078540 0.00076819 -0.00094367 0.00060875 -0.00121693 0.02119112 -0.00663203 0.00244949 -0.00055076 0.00085349 -0.00207140 0.00192120 -0.00346794 0.00458135 -0.00766680 0.05470983 -0.01754370 0.00648607 -0.00145990 0.00218148 -0.00562743 0.00563092 -0.00581927 0.00138972 -0.00422836 0.12887629 -0.04356197 0.01624517 -0.00365676 0.00573111 -0.01364325 0.01232993 -0.02569105 0.03896837 -0.06416238 0.25299549 -0.09566500 0.03604400 -0.00813367 0.01197311 -0.03173589 0.03288027 -0.02546432 -0.01590221 0.01199723 0.35547840 -0.16928269 0.06597876 -0.01493158 0.02402993 -0.05488467 0.04729172 -0.13324905 0.24625853 -0.40772872 0.26941300 -0.18316582 0.07449565 -0.01699282 0.02304028 -0.07077541 0.08610812 0.02178318 -0.29391231 0.42840248 0.06374719 0.05921432 -0.02601733 0.00601570 -0.00173018 0.04076046 -0.09298742 -0.23433823 0.92371549 -1.36865534 -0.00118570 0.51996745 -0.30714254 0.07352261 -0.12794852 0.19008411 -0.05657452 1.20254033 -3.33624762 6.20063602 0.00187336 0.49280885 -0.44795976 0.11346966 -0.16254525 0.90848636 -1.58882145 0.31088451 4.54695718 -10.77520860 -0.00086902 0.08645661 0.13899145 -0.04515186 0.01942674 -1.15183838 3.98623744 -4.75141111 -2.81073590 11.69986962 0.00038175 -0.00207447 0.72625085 -0.23643961 0.67405756 -1.55099432 -3.13087011 6.86189762 0.14948532 -9.18988549 -0.00015079 0.00219345 0.39131317 -0.26437460 -0.03132796 2.50876462 0.16783911 -4.46378166 1.29487447 4.60024451 0.00006497 -0.00048011 0.01762124 0.38444451 -1.84730192 -0.60955597 3.22678588 3.08682161 -3.89831495 -3.91929073 -0.00006216 0.00050036 -0.00941087 0.57171494 0.85812369 -1.06533989 -4.57957789 -2.21425183 7.04355624 5.17042692 0.00002974 -0.00023994 0.00371226 0.20381787 0.69425467 1.05963122 1.85890173 -0.41074010 -6.22597555 -3.57368713 -0.00000752 0.00005844 -0.00088063 0.00679836 0.12948837 0.05186600 0.32547020 0.98637620 2.66553192 1.27008344 4 -242.4774 -29.5268 -3.8813 -0.2527 * p-type ANO's, max 9 functions can be used 15 9 7048.271 1669.678 541.8571 206.4295 86.89334 39.06309 18.24725 8.741289 4.119332 1.914804 0.857893 0.354950 0.141980 0.056792 0.022717 0.00034208 -0.00012278 0.00004004 -0.00014483 0.00012065 -0.00017989 0.00028768 -0.00043624 0.00026933 0.00195274 -0.00070152 0.00023078 -0.00084851 0.00071411 -0.00097270 0.00090236 -0.00074152 0.00185680 0.00961526 -0.00348202 0.00113407 -0.00409491 0.00341500 -0.00523306 0.00928968 -0.01512388 0.00774851 0.03732743 -0.01366979 0.00451501 -0.01674219 0.01425657 -0.01943138 0.01688105 -0.01235134 0.03996105 0.11350522 -0.04289195 0.01404811 -0.05155847 0.04428402 -0.07099322 0.13599385 -0.23855211 0.13912804 0.25323278 -0.09934533 0.03332293 -0.12762788 0.11314432 -0.15552248 0.10923616 -0.01646831 0.31741352 0.38064251 -0.15940816 0.05211966 -0.18186466 0.14327829 -0.23432732 0.60011923 -1.16530914 0.15564166 0.30767975 -0.11267663 0.03933070 -0.15084583 0.10098897 0.03489691 -1.08201691 3.61088478 -2.34375574 0.08694236 0.18021174 -0.09045800 0.62315120 -0.86577290 1.50682926 -0.72990755 -4.37501455 4.42788814 0.00352079 0.47763348 -0.19123449 0.64160038 0.12670311 -1.73144494 2.97929025 2.92047459 -5.16591810 0.00143585 0.40980484 -0.13235205 -0.80700344 1.15600253 -0.00740085 -3.42230154 -0.74562272 4.74405012 -0.00032020 0.09915497 0.13826211 -0.58604368 -0.80149326 1.56959637 2.24381230 -0.96919673 -4.04195586 0.00020478 -0.00194111 0.63150480 0.31509737 -0.66666033 -1.48818031 -0.51912695 1.97319269 3.47019292 -0.00009782 0.00231723 0.35014802 0.33347792 0.72300683 0.18571575 -0.79869322 -2.10586073 -2.62245348 0.00003001 -0.00069866 0.01316729 0.05275867 0.34798889 0.64120820 0.84505157 1.16269046 1.21608874 2 -24.8831 -2.4902 * d-type ANO's, max 8 functions can be used 10 8 199.8357 59.72176 22.74772 9.565003 4.285499 1.950975 0.872796 0.375621 0.148009 0.059204 0.00092239 -0.00094861 0.00110843 -0.00198550 0.00341671 -0.00468596 0.01425103 -0.04832126 0.00757615 -0.00755838 0.00897515 -0.01801749 0.03986856 -0.05970004 0.06698225 -0.22134245 0.03385150 -0.03521169 0.04221156 -0.07969389 0.14591724 -0.19828250 0.49752883 -1.34751182 0.10312850 -0.10234859 0.11652495 -0.23747590 0.57557709 -0.86961622 0.29983855 2.75567705 0.22019053 -0.26390673 0.36191874 -0.48720484 0.07682173 1.45588478 -1.99623485 -3.02208078 0.31941259 -0.30641943 0.16269461 0.46758835 -1.13493838 -0.37420527 3.14409180 2.47885690 0.33067101 0.01529587 -0.53017576 0.46078365 0.63759315 -1.21168152 -3.15194438 -1.68946694 0.24648968 0.41417852 -0.29376977 -0.23470699 0.63218605 1.87439242 2.29521687 0.96966950 0.09992385 0.42390643 0.21134554 -0.85996159 -1.24231342 -1.48313454 -1.26435109 -0.46483934 0.01172767 0.17567033 0.66446046 0.99303863 0.77342359 0.63063838 0.45335629 0.15859865 1 -0.6281 * f-type ANO's, max 6 functions can be used 6 6 9.5413 3.7818 1.4990 .5941 .2355 .0933 0.04448989 -0.05533728 0.14289496 -0.45441570 1.04982068 -0.79774831 0.28875722 -0.54177725 0.79407919 -0.24561145 -1.12685240 1.16178859 0.52254537 -0.21654793 -0.82011594 1.09759474 0.63470897 -1.29787718 0.32412126 0.56865455 -0.16902040 -1.30494559 0.01785226 1.45748986 0.10037348 0.37466304 0.63801815 0.61221269 -0.68666461 -1.51044336 0.00915319 0.06667785 0.15047559 0.34466725 0.84111561 1.05621350 0 * g-type ANO's, max 4 functions can be used 4 4 5.3963 2.1210 .8337 .3277 0.21484192 -0.45148256 0.85332799 -0.79739455 0.61348483 -0.37072992 -0.57806039 1.28883440 0.33327484 0.59328556 -0.34792462 -1.38746984 0.11259100 0.43262370 0.78090623 0.89691318 0 * h-type ANO's, max 2 functions can be used 2 2 2.6512 1.0421 0.80796333 -0.82986875 0.30885188 1.11628733 0 ************************************************************************ /Fe.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Fe Iron atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f CASPT2 optimized for the GS, even-tempered * * 4g CASPT2 optimized for the GS, even-tempered * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Fe 5D(d6s2) 0.000 CASPT2 1/5 * * Fe 3F(d7s1) 0.000 CASPT2 1/5 * * Fe+ 6D(d6s1) 0.000 CASPT2 1/5 * * Fe- 4F(d7s2) 0.000 CASPT2 1/5 * * Fe 5D(d6s2) 0.010 CASPT2 1/5 * * * * Contraction range: 4s3p1d - 10s9p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Fe,5D) 3F(d7s1)3F(d6s2) 6D(d6s1) 4F(d7s2 )* * MB: 4s3p1d(+) -1271.35537263 2.725 2.705 8.092 -4.380 * * DZP:5s4p2d1f -1271.69364633 2.681 2.485 7.707 -0.956 * * TZP:6s5p3d2f1g -1271.79597349 1.842 2.646 7.728 -0.481 * * QZP:7s6p4d3f2g -1271.84770344 1.794 2.602 7.818 -0.286 * * large:10s9p8d6f4g -1271.88772708 1.748 2.592 7.811 -0.246 * * Primitive: -1271.88829029 1.749 - 7.811 -0.246 * * Expt.(J-averaged) 1.488 7.904 0.151 * * (+) only 3d,4s,4p active * * Not enough diffuse functions for EA! * ************************************************************************ Options OrbitalEnergies EndOptions 26.00 5 * s-type ANO's, max 10 functions can be used 21 10 4316265. 646342.4 147089.7 41661.52 13590.77 4905.750 1912.746 792.6043 344.8065 155.8999 72.23091 32.72506 15.66762 7.503483 3.312223 1.558471 0.683914 0.146757 0.070583 0.031449 0.012580 0.00015003 -0.00004622 0.00001710 -0.00000353 0.00000423 -0.00000291 0.00001193 -0.00001398 0.00002267 -0.00003765 0.00043597 -0.00013445 0.00004975 -0.00001026 0.00001234 -0.00000850 0.00003472 -0.00004051 0.00006718 -0.00011634 0.00120365 -0.00037184 0.00013758 -0.00002838 0.00003400 -0.00002327 0.00009597 -0.00011331 0.00017695 -0.00027180 0.00312635 -0.00096889 0.00035879 -0.00007397 0.00008934 -0.00006206 0.00025051 -0.00028808 0.00051010 -0.00099042 0.00814591 -0.00253948 0.00094021 -0.00019410 0.00023098 -0.00015625 0.00065572 -0.00079164 0.00111242 -0.00126306 0.02133892 -0.00673001 0.00249860 -0.00051496 0.00062709 -0.00044172 0.00174578 -0.00194883 0.00387658 -0.00891185 0.05470838 -0.01768160 0.00657103 -0.00135801 0.00160135 -0.00106541 0.00458542 -0.00571354 0.00689319 -0.00312958 0.12845394 -0.04375410 0.01640473 -0.00338297 0.00416181 -0.00298053 0.01148299 -0.01233506 0.02813209 -0.07534872 0.25203824 -0.09601111 0.03637157 -0.00754121 0.00877359 -0.00569171 0.02546035 -0.03321159 0.03139837 0.02827284 0.35484986 -0.16998599 0.06664937 -0.01380066 0.01738346 -0.01291498 0.04709645 -0.04641910 0.14306518 -0.48356183 0.27043078 -0.18456376 0.07553682 -0.01588736 0.01718943 -0.00955283 0.05368767 -0.08653594 -0.00852521 0.57311429 0.06476086 0.05826300 -0.02586806 0.00570363 -0.00196602 -0.00437053 -0.01938340 0.08593184 0.23499256 -1.83410291 -0.00110466 0.52163758 -0.31230230 0.06807261 -0.09285258 0.07443701 -0.20222777 0.05011830 -1.24644546 7.34525090 0.00184555 0.49331062 -0.44997654 0.10526256 -0.11350600 0.07379506 -0.59665183 1.42167840 -0.65731687 -12.03148847 -0.00085600 0.08632670 0.14773374 -0.04562463 0.01812457 0.00727377 0.60677674 -2.78784007 5.85832200 12.11377447 0.00037119 -0.00285017 0.72995709 -0.21341607 0.41268036 -0.47965681 1.47232178 0.66235860 -8.19568214 -8.64001720 -0.00014687 0.00165569 0.38458847 -0.24353659 0.10339104 0.33757566 -1.63220284 1.95456839 5.27258722 3.75826146 0.00006097 -0.00049176 0.01582890 0.34358715 -0.89083095 0.00804954 -1.82028882 -5.02960518 -4.09495597 -2.06062835 -0.00005789 0.00047608 -0.00949537 0.46401833 -0.80961283 1.54948259 4.63731077 6.86631855 4.42771926 2.04762532 0.00002770 -0.00022820 0.00308038 0.34688312 1.52308946 -3.56733859 -3.85649254 -4.12451336 -2.32504979 -1.02715820 -0.00000722 0.00006297 -0.00100526 0.01225841 0.09142619 2.51635102 1.28867852 1.09906963 0.59311866 0.26159729 4 -263.6739 -32.4391 -4.2511 -0.2636 * p-type ANO's, max 9 functions can be used 15 9 7721.489 1829.126 593.6280 226.2054 95.26145 42.85920 20.04971 9.620885 4.541371 2.113500 0.947201 0.391243 0.156497 0.062599 0.025040 0.00035287 -0.00012803 0.00003845 -0.00013663 0.00011258 -0.00018655 0.00027941 -0.00040737 0.00033958 0.00196928 -0.00071517 0.00021618 -0.00077790 0.00064921 -0.00102750 0.00093968 -0.00063035 0.00169921 0.00961737 -0.00352108 0.00105697 -0.00375042 0.00308670 -0.00520278 0.00868319 -0.01385854 0.01017625 0.03724273 -0.01379065 0.00418424 -0.01516741 0.01276868 -0.02033490 0.01752270 -0.00963795 0.03509919 0.11332297 -0.04331452 0.01307817 -0.04705206 0.03944990 -0.06943010 0.12560270 -0.21500096 0.17327860 0.25335172 -0.10061222 0.03095510 -0.11529630 0.10005313 -0.16367877 0.11895573 -0.00286615 0.26272728 0.38104215 -0.16161377 0.04896849 -0.17017078 0.13457585 -0.22913467 0.55940565 -1.12088251 0.46600178 0.30703250 -0.11214083 0.03516849 -0.13220830 0.10349846 -0.03609887 -0.93233795 3.22196685 -3.05230561 0.08654534 0.18501865 -0.08338612 0.53797582 -0.67925155 1.57019191 -0.95826109 -3.50135920 5.26170529 0.00359924 0.47893080 -0.17709305 0.61199701 -0.17289452 -1.49963124 3.07867042 1.74289766 -5.77662953 0.00144059 0.40514792 -0.11907766 -0.64465308 1.07692542 -0.45563816 -3.21602050 0.40208316 4.98642418 -0.00029901 0.09872160 0.12237413 -0.61225551 -0.26312545 1.75324273 1.75293073 -1.90095419 -3.96243269 0.00020351 -0.00148592 0.54998130 0.10798966 -0.96809659 -1.14333916 0.07264470 2.63556764 3.15866418 -0.00009626 0.00222977 0.39970337 0.37358045 0.45388485 -0.25460132 -1.19674730 -2.43486456 -2.20930609 0.00002881 -0.00072259 0.08298275 0.18782870 0.59801025 0.69215409 0.91630402 1.21470298 0.94928800 2 -27.5017 -2.7542 * d-type ANO's, max 8 functions can be used 10 8 217.3688 64.99976 24.77314 10.43614 4.679653 2.125622 0.945242 0.402685 0.156651 0.062660 0.00096699 -0.00098327 0.00101955 -0.00182963 0.00348513 -0.00483555 0.01330540 -0.04679392 0.00793294 -0.00789694 0.00846754 -0.01610505 0.04013722 -0.05903552 0.06119614 -0.19454669 0.03548314 -0.03644790 0.03858601 -0.07223865 0.14797664 -0.20557675 0.47833688 -1.39930336 0.10769519 -0.10760712 0.11327344 -0.21073824 0.56880008 -0.86394689 0.34658779 2.79376468 0.22555488 -0.26104796 0.30743205 -0.48960721 0.13370146 1.42665075 -2.03845482 -3.00373851 0.31942979 -0.29085509 0.16585112 0.32830749 -1.17793292 -0.32603946 3.13132209 2.39992189 0.32354390 0.01254821 -0.43175930 0.59348298 0.58697468 -1.21782203 -3.08256074 -1.58937265 0.24338270 0.40386046 -0.29818980 -0.15098757 0.68244621 1.82935776 2.22361313 0.89302844 0.10680569 0.38672483 -0.01083572 -0.98921042 -1.17825493 -1.43483322 -1.23314729 -0.42713118 0.02052711 0.24394500 0.83399891 0.93940734 0.65700228 0.60461641 0.45048527 0.14809240 1 -0.6378 * f-type ANO's, max 6 functions can be used 6 6 11.2749 4.4690 1.7713 .7021 .2783 .1103 0.03802196 -0.04835364 0.10561411 -0.32810520 0.72604752 -1.14925216 0.25501829 -0.49161626 0.76327969 -0.47969781 -0.50199225 1.52179594 0.50897998 -0.30673509 -0.60566615 1.18848380 -0.18229354 -1.45585834 0.35473516 0.51417804 -0.38881822 -1.07011363 0.89515953 1.34079565 0.12763297 0.41098007 0.60324476 0.16900245 -1.36704944 -1.11393255 0.01946831 0.11388249 0.27737008 0.58607911 1.07445293 0.61813046 0 * g-type ANO's, max 4 functions can be used 4 4 6.3768 2.5064 .9851 .3872 0.16465701 -0.40236980 0.79602526 -0.88955378 0.57321086 -0.47818304 -0.39895831 1.33877617 0.39899126 0.53793624 -0.53073093 -1.33361119 0.14547675 0.47037927 0.84156518 0.81446899 0 * h-type ANO's, max 2 functions can be used 2 2 3.1330 1.2313 0.74464628 -0.88701714 0.39027080 1.09040643 0 ************************************************************************ /Co.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Co Cobalt atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f CASPT2 optimized for the GS, even-tempered * * 4g CASPT2 optimized for the GS, even-tempered * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Co 4F(d7s2) 0.000 CASPT2 1/6 * * Co 4F(d8s1) 0.000 CASPT2 1/6 * * Co+ 3F(d7s1) 0.000 CASPT2 1/6 * * Co+ 3F(d8s0) 0.000 CASPT2 1/6 * * Co- 3F(d8s2) 0.000 CASPT2 1/6 * * Co 4F(d7s2) 0.010 CASPT2 1/6 * * * * Contraction range: 4s3p1d - 10s9p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Co,4F) 4F(d8s1) 3F(d7s1) 3F(d8s0) 3F(d8s2)* * MB: 4s3p1d(+) -1391.85992826 2.299 8.650 9.314 -3.229 * * DZP:5s4p2d1f -1392.25651829 0.838 7.830 9.044 -0.231 * * TZP:6s5p3d2f1g -1392.35076390 0.701 7.903 9.021 0.030 * * QZP:7s6p4d3f2g -1392.42311132 0.573 8.012 9.017 0.304 * * Large10s9p7d6f4g -1392.47750435 0.662 8.103 9.137 - * * Primitive -1392.47595440 0.554 8.061 8.993 0.371 * * Expt.(J-averaged) 0.417 7.869 9.092 0.662 * * (+) only 3d,4s,4p active * * Not enough diffuse function for EA! * ************************************************************************ Options OrbitalEnergies EndOptions 27.00 5 * s-type ANO's, max 10 functions can be used 21 10 4676708. 700317.2 159373.0 45140.67 14725.75 5315.448 2072.498 858.8231 373.6437 168.9682 78.31971 35.53724 17.04735 8.175534 3.611578 1.697468 0.743636 0.158325 0.075009 0.033093 0.013237 0.00015730 -0.00004875 0.00001817 -0.00000373 0.00000311 -0.00000329 0.00001428 -0.00001453 0.00002272 -0.00004218 0.00045494 -0.00014115 0.00005261 -0.00001081 0.00000901 -0.00000954 0.00004137 -0.00004195 0.00006736 -0.00012778 0.00124902 -0.00038821 0.00014469 -0.00002975 0.00002476 -0.00002604 0.00011372 -0.00011628 0.00017406 -0.00031033 0.00321880 -0.00100372 0.00037442 -0.00007693 0.00006416 -0.00006851 0.00029454 -0.00029551 0.00051189 -0.00103535 0.00830870 -0.00260667 0.00097222 -0.00020001 0.00016625 -0.00017260 0.00076418 -0.00079493 0.00104535 -0.00159012 0.02155941 -0.00684389 0.00255965 -0.00052574 0.00043935 -0.00047650 0.00201432 -0.00197419 0.00391552 -0.00878421 0.05488606 -0.01785742 0.00668606 -0.00137698 0.00114217 -0.00116439 0.00526038 -0.00561798 0.00603660 -0.00613233 0.12839656 -0.04402728 0.01663101 -0.00341799 0.00286386 -0.00316516 0.01310402 -0.01244967 0.02885782 -0.07160445 0.25159812 -0.09647270 0.03682776 -0.00760923 0.00629305 -0.00624203 0.02907866 -0.03228555 0.02432408 0.00414528 0.35439453 -0.17074042 0.06746926 -0.01392444 0.01174224 -0.01353093 0.05358512 -0.04771420 0.15233222 -0.44861598 0.27078280 -0.18538837 0.07650934 -0.01603544 0.01305984 -0.01107092 0.06146193 -0.08184218 -0.04669090 0.43951512 0.06518930 0.05907383 -0.02665535 0.00584985 -0.00406013 -0.00263331 -0.02250311 0.07545567 0.31895719 -1.45925418 -0.00110095 0.52366244 -0.31787464 0.06912794 -0.05938816 0.07787024 -0.22388370 0.05583379 -1.37755193 6.82920588 0.00182792 0.49125823 -0.44983154 0.10472313 -0.08905902 0.07004188 -0.71771653 1.53715592 -0.39031728 -11.59069229 -0.00084563 0.08562237 0.15849826 -0.04800071 0.04020745 0.01281396 0.79229910 -3.38271116 5.44232924 11.78521969 0.00036473 -0.00202076 0.72538767 -0.21177477 0.22192497 -0.39021771 1.60472040 1.73676762 -7.90077253 -8.42823494 -0.00014312 0.00200121 0.38065195 -0.23784979 0.15386737 0.08224370 -1.97882895 1.15930635 5.26592415 3.68357009 0.00005793 -0.00046207 0.01748221 0.33411602 -0.72398512 0.10132218 -1.07829832 -4.61288263 -4.39846298 -2.03874449 -0.00005386 0.00041606 -0.00904241 0.47858469 -0.16586068 2.31532856 3.31754677 6.56541114 4.92282198 2.04876675 0.00002635 -0.00021316 0.00418349 0.33829395 -0.06196744 -4.30320686 -2.71244267 -4.05664901 -2.68791968 -1.05349737 -0.00000694 0.00005573 -0.00108815 0.01270335 1.11624874 2.39297691 0.82485138 1.10758337 0.70995390 0.27548548 4 -285.7690 -35.4818 -4.6328 -0.2745 * p-type ANO's, max 9 functions can be used 15 9 8421.842 1995.000 647.4855 246.7795 103.9689 46.81052 21.92703 10.53715 4.980678 2.319824 1.039609 0.428921 0.171568 0.068627 0.027451 0.00036450 -0.00013341 0.00004429 -0.00014500 0.00011643 -0.00019657 0.00027176 -0.00041254 0.00034172 0.00198982 -0.00072910 0.00024349 -0.00080526 0.00065246 -0.00103809 0.00091270 -0.00076023 0.00185921 0.00963606 -0.00355963 0.00118142 -0.00386392 0.00310284 -0.00535105 0.00821165 -0.01356865 0.00970621 0.03720888 -0.01390489 0.00466271 -0.01552507 0.01269430 -0.02026288 0.01675722 -0.01213991 0.03824169 0.11325196 -0.04369462 0.01460080 -0.04838400 0.03968266 -0.07139693 0.11814153 -0.21048737 0.16590851 0.25359574 -0.10174165 0.03463980 -0.11820814 0.09973541 -0.16240769 0.11428933 -0.02936401 0.29956544 0.38140983 -0.16345290 0.05494204 -0.17735053 0.13775869 -0.24741224 0.54113648 -1.08846537 0.39471933 0.30627683 -0.11137418 0.03842748 -0.13012021 0.09323038 -0.00236303 -0.89051894 3.22900811 -2.96209778 0.08610010 0.18938510 -0.09913849 0.56174755 -0.70773247 1.59595836 -0.97294373 -3.54584757 5.15998687 0.00368751 0.47918305 -0.19958386 0.61605073 -0.09026728 -1.64726858 3.08904415 1.78586333 -5.68478271 0.00146299 0.40158216 -0.09799690 -0.70419404 1.07327617 -0.25400372 -3.26532454 0.37697363 4.93602897 -0.00026837 0.09882277 0.15210307 -0.59410565 -0.37756131 1.62234795 1.82763951 -1.88683387 -3.96489764 0.00020867 -0.00157121 0.53532733 0.17750170 -0.89335127 -1.12380183 0.02765092 2.61910511 3.19426735 -0.00009260 0.00224436 0.38532890 0.35454325 0.45213789 -0.24863197 -1.20405457 -2.40562817 -2.24132162 0.00002835 -0.00072420 0.08663506 0.16866354 0.59311539 0.70602585 0.93569061 1.18848171 0.95909648 2 -30.2392 -3.0259 * d-type ANO's, max 8 functions can be used 10 8 237.5928 71.08881 27.11903 11.44826 5.139542 2.332694 1.034030 0.437899 0.168963 0.067585 0.00099589 -0.00111110 0.00034709 -0.00171486 0.00333303 -0.00472533 0.01284488 -0.04892901 0.00816747 -0.00893650 0.00340221 -0.01437803 0.03799547 -0.05691800 0.05716929 -0.24907048 0.03663983 -0.04135168 0.01311020 -0.06629086 0.14090524 -0.20336434 0.46882162 -1.33005299 0.11098176 -0.12285441 0.04759850 -0.19087893 0.53047520 -0.84170293 0.44841965 2.72478076 0.22942400 -0.28771607 0.08790578 -0.48972071 0.26943561 1.23524436 -2.18417815 -2.91631419 0.31947440 -0.29370347 0.12674632 0.08652751 -1.16575533 0.03138719 3.17914286 2.28534952 0.31844821 0.05175829 -0.12608135 0.69661197 0.29922443 -1.51088713 -2.97913525 -1.46772433 0.24283853 0.45482616 0.01677769 0.20476949 0.91861470 1.88826868 2.04330906 0.79548058 0.11157737 0.29252929 -0.87792105 -1.07127098 -1.06972290 -1.30255161 -1.07275922 -0.36778897 0.01787327 0.26799029 1.36305207 0.43300153 0.40059878 0.46403252 0.36840996 0.12443199 1 -0.6522 * f-type ANO's, max 6 functions can be used 6 6 6.544947 2.617979 1.047191 0.378386 0.151354 0.060541 0.17574364 -0.35375690 0.25255295 -0.67536830 1.03485339 -0.49418038 0.44206650 -0.52244109 0.08293795 0.19485882 -1.45602387 1.01540452 0.45489460 0.37277502 -0.38670218 0.67198598 0.94939707 -1.37466768 0.19831598 0.52734503 0.15213332 -0.62157016 0.03267308 1.73495099 0.02276444 0.10219942 -0.10466428 -0.41142422 -0.76783765 -1.69806890 0.00782399 0.07823611 0.97997003 0.59376358 0.41951839 0.70424567 0 * g-type ANO's, max 4 functions can be used 4 4 3.374456 1.349782 0.539912 0.215965 0.57923621 -0.86548944 0.69922531 -0.29966200 0.43911071 0.52598584 -1.22069889 0.83055027 0.19848868 0.43870131 0.75170378 -1.36106104 0.02970215 0.17486359 0.37007187 1.22265696 0 * h-type ANO's, max 2 functions can be used 2 2 4.2180 1.6872 0.62376752 -0.98785763 0.52300630 1.04470715 0 ************************************************************************ /Ni.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Ni Nickel atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3d,4s,4p orbitals. 3p correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Ni 3D(d9s1) 0.000 CASPT2 0.200 * * Ni 3F(d8s2) 0.000 CASPT2 0.200 * * Ni+ 2D(d9s0) 0.000 CASPT2 0.200 * * Ni- 2D(d9s2) 0.000 CASPT2 0.200 * * Ni 3D(d9s1) 0.010 CASPT2 0.200 * * * * Contraction range: 4s3p1d - 10s9p8d6f4g2h * * CASPT2 with IPEA=0.25, imaginary shift 0.05 * * Results(eV) Active space: 3d,3d',4s,4p (no 3d' with 4s3p1d) * * Contraction CASPT2(Ni,3F) 3D IP EA * * MB: 4s3p1d -1519.04750665 1.099 7.653 -1.854 * * DZP:5s4p2d1f -1519.54265458 0.210 7.330 0.319 * * TZP:6s5p3d2f1g -1519.74130664 -0.043 7.446 0.802 * * QZP:7s6p4d3f2g -1519.81960271 0.034 7.486 0.912 * * large:10s9p8d5f4g -1519.87179719 0.040 7.544 0.955 * * Primitive -1519.87298379 0.041 7.546 0.955 * * Expt: -0.030 7.594 1.156 * * Comment: Ni-, d9s2 2D, no spin-orbit correction * ************************************************************************ Options OrbitalEnergies EndOptions 28.00 5 * s-type ANO's, max 10 functions can be used 21 10 5048010. 755918.1 172026.2 48724.57 15894.89 5737.468 2237.051 927.0302 403.3461 182.4282 84.58917 38.42293 18.46879 8.868190 3.918870 1.839853 0.804663 0.169846 0.079370 0.034700 0.013880 0.00016488 -0.00005141 0.00001925 -0.00000393 0.00000482 -0.00001626 0.00001425 -0.00002157 0.00002765 -0.00004469 0.00047472 -0.00014817 0.00005550 -0.00001133 0.00001392 -0.00004690 0.00004106 -0.00006244 0.00008203 -0.00013172 0.00129641 -0.00040539 0.00015184 -0.00003102 0.00003800 -0.00012808 0.00011245 -0.00016917 0.00020801 -0.00033973 0.00331625 -0.00104051 0.00039007 -0.00007965 0.00009805 -0.00033041 0.00028820 -0.00044374 0.00062569 -0.00099304 0.00848451 -0.00267868 0.00100408 -0.00020517 0.00025049 -0.00084484 0.00074628 -0.00110292 0.00118643 -0.00198701 0.02181364 -0.00696984 0.00261987 -0.00053505 0.00066182 -0.00222916 0.00193006 -0.00304208 0.00485808 -0.00763567 0.05514127 -0.01806053 0.00679646 -0.00138968 0.00168821 -0.00570662 0.00508993 -0.00735131 0.00624418 -0.01094554 0.12848602 -0.04435701 0.01684253 -0.00344351 0.00428739 -0.01444738 0.01240439 -0.02018266 0.03687642 -0.05824067 0.25135433 -0.09702514 0.03723518 -0.00763345 0.00921327 -0.03133376 0.02840508 -0.03994953 0.02090004 -0.04237561 0.35399332 -0.17158759 0.06818737 -0.01401578 0.01774250 -0.06018010 0.05096844 -0.09003832 0.20748623 -0.34097086 0.27087220 -0.18607088 0.07724949 -0.01601166 0.01863755 -0.06492769 0.06335635 -0.07454598 -0.11554040 0.18007485 0.06540277 0.06052139 -0.02766633 0.00583579 -0.00472150 0.02498917 -0.04202798 0.03174987 0.46350414 -0.60055100 -0.00112167 0.52621873 -0.32341949 0.07036102 -0.09482262 0.32729210 -0.26488724 0.64329298 -2.42975649 5.25216771 0.00181355 0.48916304 -0.44915778 0.10302270 -0.12912997 0.58830874 -0.65507658 0.77454989 2.35775711 -10.41996201 -0.00083699 0.08451949 0.16981037 -0.04877076 0.08842714 -1.00389870 1.52284839 -3.97861029 1.51048200 11.96991232 0.00035981 -0.00192129 0.72425123 -0.21527448 0.35589075 -0.95529958 0.02711759 4.13362449 -4.86578186 -9.44506284 -0.00013945 0.00196632 0.37297298 -0.22048889 0.04364386 1.44250241 -1.34384272 -1.10808099 4.34133158 4.50375059 0.00005506 -0.00039929 0.01839800 0.31119212 -0.77382930 0.48149176 0.66897841 -2.88224832 -5.03953118 -2.82163411 -0.00005089 0.00040796 -0.00705030 0.48066146 -0.48540314 -0.59428428 1.66282288 5.36544388 6.33989889 3.00493815 0.00002496 -0.00018314 0.00498564 0.34997150 0.68861898 -1.00480165 -3.47599605 -4.11212761 -3.88035939 -1.65005350 -0.00000668 0.00005362 -0.00087915 0.01565164 0.63315028 1.17816449 2.01227615 1.39703912 1.14224135 0.45798703 4 -308.7677 -38.6218 -5.0029 -0.2815 * p-type ANO's, max 9 functions can be used 15 9 9148.796 2167.171 703.3857 268.1342 113.0078 50.91339 23.87740 11.48924 5.436884 2.533837 1.135309 0.467891 0.187156 0.074862 0.029945 0.00037691 -0.00013919 0.00004728 -0.00014791 0.00012068 -0.00021427 0.00032425 -0.00044398 0.00026131 0.00201392 -0.00074461 0.00025497 -0.00081117 0.00066832 -0.00106333 0.00096462 -0.00105676 0.00233856 0.00966916 -0.00360458 0.00122305 -0.00381257 0.00311325 -0.00575766 0.00980444 -0.01409736 0.00613826 0.03721814 -0.01403718 0.00482740 -0.01546744 0.01287641 -0.02046651 0.01727121 -0.01874771 0.05078993 0.11327180 -0.04412057 0.01505286 -0.04726904 0.03927114 -0.07592638 0.13954986 -0.21355326 0.10236829 0.25392972 -0.10291476 0.03598683 -0.11827663 0.10185956 -0.16292692 0.11058994 -0.08974726 0.44122952 0.38177715 -0.16533609 0.05659011 -0.17146558 0.13342383 -0.27544885 0.67938235 -1.05654050 -0.13847858 0.30545074 -0.11056409 0.04116068 -0.15602102 0.12729433 0.04550464 -1.36792356 3.56389063 -1.95845314 0.08559399 0.19375619 -0.10786046 0.60109618 -0.80614219 1.65132798 -0.28057273 -4.45042868 4.15746755 0.00375146 0.48074014 -0.20762962 0.60317690 0.02266013 -1.87668173 2.54255003 3.06080261 -5.11551037 0.00147934 0.39770467 -0.08192185 -0.73692016 1.05608467 0.03149754 -3.08732931 -0.85162706 4.85550428 -0.00024434 0.09721100 0.15749293 -0.56639815 -0.45472099 1.45268174 1.95279882 -0.95580903 -4.20349096 0.00021005 -0.00119176 0.52366088 0.18355206 -0.83650162 -1.12263901 -0.19437318 2.01958704 3.56698419 -0.00009002 0.00224381 0.38676456 0.35462382 0.45024160 -0.18578526 -1.04421071 -2.10305198 -2.57803608 0.00002776 -0.00071044 0.08985520 0.15997898 0.57527472 0.68167487 0.88445284 1.09894902 1.12029648 2 -33.0834 -3.3022 * d-type ANO's, max 8 functions can be used 10 8 258.8667 77.49604 29.58972 12.51527 5.624468 2.551303 1.128060 0.475373 0.182128 0.072851 0.00102169 -0.00120118 0.00151209 -0.00251801 0.00347283 -0.00630995 0.01396732 -0.03999304 0.00837324 -0.00964895 0.01275007 -0.02757048 0.04856844 -0.05481186 0.03000471 -0.15165657 0.03766551 -0.04476172 0.05842688 -0.10540554 0.15609583 -0.26431692 0.52910576 -1.45323200 0.11385420 -0.13191824 0.16958615 -0.38605679 0.75904964 -0.81739535 -0.11209604 2.83525799 0.23276668 -0.31120376 0.44093752 -0.41609474 -0.61664322 2.04108897 -1.18816735 -3.05486765 0.31966188 -0.30107488 -0.04376186 0.91464486 -0.75396635 -1.88124540 2.36060349 2.49567569 0.31455367 0.09041995 -0.64337393 0.10710914 1.36290828 0.60346022 -2.82162969 -1.74058376 0.24044093 0.44873842 -0.12657071 -0.73443274 -0.61445191 0.68324273 2.53818019 1.07549071 0.11530341 0.37370539 0.45741741 0.04353171 -0.49059637 -1.25779497 -1.86423155 -0.60207886 0.01966117 0.11057730 0.38521899 0.59551569 0.71126503 0.85367963 0.90486494 0.24936131 1 -0.6914 * f-type ANO's, max 6 functions can be used 6 6 14.2156 5.6345 2.2333 0.8852 0.3509 0.1391 0.03449852 -0.05178574 0.11301499 -0.35808097 0.86508773 -1.03789901 0.24353888 -0.51070224 0.75465660 -0.45303511 -0.73972655 1.43013034 0.50059751 -0.31250392 -0.62436654 1.19578979 0.09144052 -1.45222976 0.35939826 0.50645252 -0.37058618 -1.12559410 0.64445558 1.44252673 0.14998909 0.39081961 0.59041935 0.23901033 -1.19309055 -1.29782195 0.02880204 0.12231516 0.28590836 0.53200484 0.99902658 0.76963803 0 * g-type ANO's, max 4 functions can be used 4 4 8.0399 3.1601 1.2421 0.4882 0.16521848 -0.42724763 0.80017699 -0.87400814 0.59669277 -0.45212922 -0.44720382 1.32230367 0.38606569 0.59027648 -0.46263102 -1.34066673 0.11906366 0.42363165 0.84486838 0.84055038 0 * h-type ANO's, max 2 functions can be used 2 2 3.9501 1.5526 0.77948460 -0.85664730 0.34637326 1.10519971 0 ************************************************************************ /Cu.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Cu Copper atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 3d,3d',4s,4p orbitals. 3p correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Cu 2S(d10s1) 0.000 CASPT2 0.200 * * Cu 2D(d9s2) 0.000 CASPT2 0.200 * * Cu+ 1S(d10s0) 0.000 CASPT2 0.200 * * Cu- 1S(d10s2) 0.000 CASPT2 0.200 * * Cu 2D(d9s2) 0.010 CASPT2 0.200 * * * * Contraction range: 4s3p1d - 10s9p8d6f4g2h * * CASPT2 with IPEA=0.25, imaginary shift 0.05 * * Results(eV) Active space: 3d,3d',4s,4p (no 3d' with 4s3p1d) * * Contraction CASPT2(Cu,2S) 2D IP EA * * MB: 4s3p1d -1653.11843063 0.617 6.629 -0.660 * * DZP:5s4p2d1f -1653.69120222 1.351 7.114 0.636 * * TZP:6s5p3d2f1g -1653.92632905 1.502 7.437 0.902 * * QZP:7s6p4d3f2g -1654.00741758 1.502 7.514 1.014 * * large:10s9p8d5f4g -1654.06048741 1.476 7.542 1.085 * * Primitive -1654.06174336 1.477 7.542 1.085 * * Expt: 1.490 7.726 1.235 * * Comment: Cu-, d10s2 1S, no spin-orbit correction * * Polarizability: (FFPT/CASPT2) 40.69 (CRC:41.2+-10.3 ) * ************************************************************************ Options OrbitalEnergies EndOptions 29.00 5 * s-type ANO's, max 10 functions can be used 21 10 9148883. 1369956. 311782.6 88318.80 28815.53 10403.46 4057.791 1682.974 733.7543 333.2677 156.4338 74.69721 33.32262 16.62237 8.208260 3.609400 1.683449 0.733757 0.110207 0.038786 0.015514 0.00011722 -0.00003675 0.00001383 -0.00000271 0.00000346 -0.00001401 0.00001043 -0.00001796 0.00002962 -0.00005145 0.00033155 -0.00010403 0.00003914 -0.00000766 0.00000979 -0.00003959 0.00002948 -0.00005025 0.00008330 -0.00015471 0.00088243 -0.00027733 0.00010439 -0.00002047 0.00002626 -0.00010612 0.00007887 -0.00013824 0.00022633 -0.00035108 0.00217229 -0.00068417 0.00025745 -0.00005030 0.00006392 -0.00025900 0.00019337 -0.00031851 0.00053498 -0.00120187 0.00529547 -0.00167686 0.00063203 -0.00012442 0.00016087 -0.00064865 0.00048021 -0.00088726 0.00143319 -0.00140896 0.01296630 -0.00413460 0.00155718 -0.00030269 0.00038023 -0.00154770 0.00116372 -0.00176102 0.00302924 -0.00982920 0.03188050 -0.01035127 0.00391659 -0.00077628 0.00101716 -0.00408342 0.00300351 -0.00602575 0.00964360 -0.00157166 0.07576569 -0.02534791 0.00959476 -0.00185240 0.00229152 -0.00940206 0.00715331 -0.00956622 0.01702496 -0.08245672 0.16244637 -0.05836947 0.02238837 -0.00448270 0.00597497 -0.02389117 0.01749000 -0.03867927 0.06228416 0.03803645 0.28435959 -0.11673284 0.04528606 -0.00866024 0.01044695 -0.04359832 0.03399715 -0.03605785 0.07004339 -0.57438100 0.34173643 -0.18466860 0.07498378 -0.01544726 0.02151583 -0.08588857 0.06315941 -0.17195282 0.29026794 0.47130291 0.20955087 -0.14700899 0.06188170 -0.01089864 0.01030128 -0.04734865 0.04023075 0.06741810 -0.12538433 -1.97190203 0.03544751 0.18483257 -0.09047327 0.01467867 -0.00984324 0.06382592 -0.07818080 -0.17566096 0.15444112 8.97654103 -0.00243996 0.56773609 -0.39288472 0.09154122 -0.14292630 0.59363541 -0.48734052 1.87188671 -4.59901335 -15.19029186 0.00146990 0.37956092 -0.35664956 0.06330857 -0.05612707 0.41506062 -0.33346978 -1.58739081 9.83969728 13.65642642 -0.00064379 0.04703755 0.34554793 -0.06093879 0.09135650 -1.70027942 2.60302086 -2.44526026 -11.03538779 -8.87852408 0.00024738 -0.00072783 0.70639197 -0.27148545 0.45831402 -0.29799956 -2.74603469 5.16711870 8.06235977 4.82952898 -0.00008118 0.00102976 0.25335911 -0.10138944 -0.19726740 1.70719425 0.71954394 -3.47534239 -3.16140172 -1.55371063 0.00001615 -0.00007020 0.00658749 0.71212180 -1.30310157 -0.65600053 1.53198225 2.03755492 0.97166910 0.36941457 -0.00001233 0.00007090 -0.00044247 0.34613175 0.87975568 -0.31924524 -3.06314771 -2.34165131 -0.86092875 -0.29028922 0.00000452 -0.00002454 0.00072338 0.07198709 0.57310889 0.61772456 2.02100706 1.21657057 0.37889548 0.11653602 4 -332.6934 -41.9138 -5.3998 -0.2903 * p-type ANO's, max 9 functions can be used 15 9 9713.253 2300.889 746.7706 284.6806 119.9999 54.07386 25.37321 12.20962 5.757421 2.673402 1.186835 0.481593 0.192637 0.077055 0.030822 0.00039987 -0.00014879 0.00005053 -0.00015878 0.00012679 -0.00022000 0.00034422 -0.00045446 0.00023991 0.00210157 -0.00078262 0.00026719 -0.00085359 0.00068397 -0.00104834 0.00098964 -0.00119373 0.00277570 0.01001097 -0.00376229 0.00127718 -0.00399919 0.00320291 -0.00581612 0.01024030 -0.01399363 0.00453636 0.03836039 -0.01457968 0.00499760 -0.01608092 0.01301351 -0.01983336 0.01723092 -0.02124266 0.06053528 0.11626756 -0.04571093 0.01561376 -0.04924864 0.04021371 -0.07638917 0.14493502 -0.21040597 0.07691848 0.25899831 -0.10593013 0.03689701 -0.12165679 0.10150109 -0.15366480 0.10401447 -0.11151786 0.54292817 0.38428226 -0.16836228 0.05796469 -0.17713367 0.13700954 -0.28449754 0.71380554 -1.00841241 -0.42618384 0.29911210 -0.10373213 0.03791966 -0.14448197 0.10628972 0.10206373 -1.47845104 3.55888452 -1.48449805 0.08000672 0.21083155 -0.11706499 0.64743311 -0.83390265 1.55100061 -0.11062681 -4.57104149 3.62241965 0.00319440 0.48916443 -0.20912257 0.54797692 0.14412002 -1.84574442 2.37028385 3.29913249 -4.63407076 0.00147252 0.38468638 -0.05800532 -0.78180321 0.98301239 0.10057714 -2.97191763 -1.13488292 4.50346594 -0.00023391 0.08529338 0.16430736 -0.52607778 -0.52956418 1.39430453 1.94348039 -0.70209181 -4.05494110 0.00020761 -0.00161045 0.52885466 0.22437177 -0.75303984 -1.12548146 -0.25613463 1.84532713 3.58856144 -0.00008963 0.00206530 0.37373016 0.33392453 0.44288700 -0.18571375 -0.97863261 -2.00698061 -2.64891191 0.00002783 -0.00064175 0.08399866 0.14446374 0.57511589 0.70628395 0.84770198 1.06093679 1.16030971 2 -36.0485 -3.5850 * d-type ANO's, max 8 functions can be used 10 8 249.3497 74.63837 28.37641 11.94893 5.317646 2.364417 1.012386 0.406773 0.147331 0.058932 0.00134561 -0.00158359 0.00191116 -0.00316569 0.00543568 -0.01105066 0.01766481 -0.03644005 0.01080983 -0.01281116 0.01772495 -0.03710740 0.05570710 -0.04353741 0.02160619 -0.17078989 0.04733793 -0.05642679 0.07056381 -0.12591409 0.22257771 -0.42275610 0.64440831 -1.30772117 0.13772582 -0.16641393 0.22906101 -0.49360952 0.77707467 -0.42413939 -0.66110845 2.67267616 0.26263833 -0.35106014 0.43938511 -0.16251663 -1.10091996 1.81361819 -0.18423420 -2.95696171 0.33470401 -0.23717890 -0.26739908 1.00715586 -0.04771889 -2.23032554 1.20444218 2.46570934 0.31000597 0.21994641 -0.62590624 -0.32192167 1.08128780 1.48139055 -1.86302286 -1.77058727 0.21316819 0.48841363 0.12211340 -0.61072690 -0.95445930 -0.27618311 2.02624500 1.16835448 0.07865365 0.29537131 0.53683629 0.39038140 0.02878611 -0.69775478 -1.88896201 -0.76178700 0.00603096 0.04295539 0.19750055 0.37334893 0.53285662 0.77854014 1.14811759 0.37857423 1 -0.7251 * f-type ANO's, max 6 functions can be used 6 6 15.4333 6.1172 2.4246 0.9610 0.3809 0.1510 0.03682063 -0.06200336 0.13301012 -0.38220867 0.92947625 -0.96829010 0.24591418 -0.52876669 0.74591931 -0.39492828 -0.86473202 1.37369634 0.50112688 -0.29078386 -0.67622545 1.16460177 0.24091010 -1.44137186 0.35850648 0.52124157 -0.31278443 -1.16003041 0.49500817 1.48198551 0.14728062 0.37532205 0.60308069 0.30696891 -1.07729990 -1.38096612 0.02564748 0.10659798 0.26056742 0.50943487 0.95567121 0.84751330 0 * g-type ANO's, max 4 functions can be used 4 4 8.7286 3.4308 1.3485 0.5300 0.16903848 -0.45244412 0.81070372 -0.85058279 0.60654185 -0.42317767 -0.49489816 1.31035278 0.37979899 0.61107957 -0.40121642 -1.35282157 0.10367757 0.39786263 0.83566768 0.86400285 0 * h-type ANO's, max 2 functions can be used 2 2 4.2885 1.6856 0.69861274 -0.92378242 0.44514374 1.06924308 0 ************************************************************************ /Zn.ano-rcc.Roos.21s15p10d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Zn Zink atom * * Relativistic Contraction of the ANO-L set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 4s,4p orbitals. 3d correlated in CASPT2 * * Basic primitive: 20s12p9d from * * H. Partridge, J. Chem. Phys., 90, 1043 (1989) * * Augmented: 1s even-tempered continuation with beta=0.4 * * 3p even-tempered continuation with beta=0.4 * * 1d even-tempered continuation with beta=0.4 * * 6f 5 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 4g 3 optimized with respect to MCPF energy, 1 diffuse * * added as an even-tempered continuation. * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Zn 1S(d10s2) 0.000 CASPT2 0.250 * * Zn 3P(d10sp) 0.000 CASPT2 0.250 * * Zn+ 2S(d10s1) 0.000 CASPT2 0.250 * * Zn 1S(d10s2) 0.010 CASPT2 0.250 * * * * Contraction range: 4s3p1d - 10s9p8d6f4g2h * * CASPT2 with IPEA=0.25, * * Results(eV) Active space: 4s,4p * * Contraction CASPT2(Zn,1s) 3P IP * * MB: 4s3p1d -1794.25847671 3.560 8.651 * * DZP:5s4p2d1f -1794.66600633 3.871 8.977 * * TZP:6s5p3d2f1g -1794.75551234 4.005 9.217 * * QZP:7s6p4d3f2g -1794.78521371 4.003 9.276 * * large:10s9p8d5f4g -1794.79983697 4.006 9.303 * * Primitive -1794.80061772 4.006 9.304 * * Expt: 4.054 9.394 * * Polarizability: (FFPT/CASPT2) 38.43 (Expt. 38.8+-0.81) * ************************************************************************ Options OrbitalEnergies EndOptions 30.00 5 * s-type ANO's, max 10 functions can be used 21 10 5820021. 871523.4 198335.0 56176.31 18325.82 6614.955 2579.199 1068.849 465.1045 210.4130 97.61629 44.38020 21.42308 10.30891 4.553645 2.132821 0.929697 0.192147 0.087595 0.037702 0.015081 0.00018105 -0.00005707 0.00002162 -0.00000456 0.00000874 -0.00001604 0.00001981 -0.00002366 0.00003996 -0.00001726 0.00051684 -0.00016312 0.00006181 -0.00001303 0.00002505 -0.00004599 0.00005624 -0.00006853 0.00011894 -0.00004923 0.00139764 -0.00044196 0.00016748 -0.00003530 0.00006750 -0.00012370 0.00015519 -0.00017956 0.00028868 -0.00013388 0.00352654 -0.00111920 0.00042454 -0.00008947 0.00017316 -0.00031859 0.00037789 -0.00048837 0.00092093 -0.00034002 0.00887479 -0.00283484 0.00107513 -0.00022665 0.00042892 -0.00078367 0.00103162 -0.00108566 0.00143556 -0.00084818 0.02241934 -0.00725101 0.00275855 -0.00058158 0.00114086 -0.00210765 0.00233884 -0.00340328 0.00744810 -0.00228262 0.05587269 -0.01853008 0.00705577 -0.00148807 0.00277232 -0.00504366 0.00714249 -0.00649831 0.00517801 -0.00537370 0.12907862 -0.04513940 0.01735480 -0.00366437 0.00731742 -0.01359190 0.01379030 -0.02334488 0.05947150 -0.01535451 0.25141493 -0.09830094 0.03818307 -0.00807139 0.01470272 -0.02661475 0.04189915 -0.03060288 -0.00525670 -0.02778597 0.35334025 -0.17337966 0.06984881 -0.01484215 0.03085865 -0.05809517 0.04784239 -0.11317446 0.36261988 -0.07530241 0.27031546 -0.18682217 0.07853347 -0.01675427 0.02689148 -0.04702918 0.11946549 -0.01031062 -0.39829171 -0.02562102 0.06522256 0.06522156 -0.03044235 0.00650544 0.00155868 -0.01084436 -0.13516939 -0.19550282 1.66361545 -0.26561114 -0.00123406 0.53196681 -0.33633301 0.07608196 -0.18464246 0.36915435 -0.13401472 1.09936576 -6.90521576 2.32090488 0.00179703 0.48349363 -0.44646473 0.10526103 -0.16573766 0.36164109 -1.50652927 0.56988712 11.14048308 -4.41148558 -0.00082516 0.08162607 0.19185915 -0.05499355 0.06480905 -0.39681966 3.87617466 -5.23129773 -10.75244658 4.93718550 0.00035170 -0.00165934 0.72984014 -0.23005197 0.84476150 -1.92910913 -2.76563907 7.47593837 7.14755511 -3.95574093 -0.00013382 0.00187238 0.35636757 -0.22681573 -0.32931497 2.47865654 -0.19664651 -4.97269803 -2.75138257 2.09174836 0.00005036 -0.00037682 0.01228161 0.38866206 -1.61752304 -0.40417149 3.31643854 4.13502738 0.74602176 -2.51819412 -0.00004601 0.00035232 -0.00605813 0.58943194 0.84307862 -1.53058586 -4.99050967 -4.56315507 0.22044511 4.75682528 0.00002297 -0.00017286 0.00255798 0.17635849 0.64300154 1.58581382 2.89226271 2.17747163 -1.28339925 -5.18691814 -0.00000629 0.00004758 -0.00062838 -0.00071149 0.05333569 -0.13373282 -0.40445893 -0.24465261 0.97596944 2.80064617 4 -357.5277 -45.3256 -5.7968 -0.2983 * p-type ANO's, max 9 functions can be used 15 9 10684.58 2530.903 821.4820 313.2522 132.1094 59.58751 28.00399 13.50425 6.401881 2.985769 1.336902 0.549961 0.219984 0.087994 0.035198 0.00040382 -0.00015166 0.00002539 -0.00007233 0.00011286 -0.00014185 0.00023406 -0.00040149 0.00052818 0.00207062 -0.00077865 0.00013049 -0.00037179 0.00058179 -0.00080534 0.00112137 0.00077481 0.00279298 0.00976757 -0.00370451 0.00062045 -0.00176793 0.00275699 -0.00333965 0.00586062 -0.01471553 0.01318281 0.03732613 -0.01432396 0.00240540 -0.00685407 0.01074436 -0.01517912 0.02076709 0.02336235 0.05202224 0.11348408 -0.04500382 0.00756782 -0.02154740 0.03379148 -0.03984112 0.07556225 -0.21026205 0.19930296 0.25472285 -0.10520519 0.01779361 -0.05097063 0.07883404 -0.11990928 0.13448311 0.26956570 0.09085471 0.38243539 -0.16887692 0.02870636 -0.08347207 0.13025503 -0.15357961 0.36707668 -2.08609754 0.88514863 0.30368001 -0.10878381 0.01815438 -0.05986025 0.11613826 -0.30502566 0.06626507 4.31613164 -3.55362956 0.08455965 0.20185678 -0.04135820 0.14903972 -0.35004710 1.20034009 -2.58818764 -3.79055644 5.53212107 0.00395059 0.48409512 -0.09763276 0.36923182 -0.69528698 0.08768334 3.99628015 1.32391394 -5.78939660 0.00155774 0.39256489 -0.09091632 0.07238574 0.67003207 -2.03790645 -2.77450442 0.84776745 4.91317461 -0.00022599 0.09105963 0.02048170 -0.58254544 0.93839158 2.00727337 0.65088491 -2.02851353 -3.93585846 0.00019304 -0.00189512 0.32005841 -0.59494992 -1.12439332 -0.45239486 0.91884713 2.44365504 3.20289042 -0.00008536 0.00230488 0.51516429 0.30761298 -0.20979326 -0.84439391 -1.42801072 -2.07034955 -2.25900750 0.00002695 -0.00066614 0.28608064 0.54802875 0.73408987 0.76572345 0.81787993 0.96783702 0.96502043 2 -39.1353 -3.8756 * d-type ANO's, max 8 functions can be used 10 8 305.0115 91.40003 34.95829 14.83697 6.680748 3.029026 1.334839 0.558608 0.211743 0.084697 0.00109794 -0.00147018 0.00160645 -0.00175957 0.00218102 -0.00225514 0.00708407 -0.04182672 0.00897317 -0.01213601 0.01370374 -0.01583786 0.02622105 -0.03792106 0.02290400 0.13890590 0.04059153 -0.05534681 0.06131654 -0.06836723 0.08996155 -0.10198111 0.28937362 -1.94745023 0.12220192 -0.17423242 0.21292790 -0.26843796 0.50925106 -0.88862266 0.91976266 3.07937684 0.24583476 -0.33937985 0.38703206 -0.38489955 0.09466900 1.28417085 -2.60583937 -2.86391028 0.33196343 -0.26950346 -0.13259909 0.67317472 -1.36616480 -0.20792974 3.26219295 2.01574949 0.32365695 0.18804296 -0.69334120 0.30635780 1.34016696 -1.16763674 -2.86673102 -1.19059707 0.22200916 0.53484336 0.11255237 -0.86083240 -0.15642855 1.81486245 2.03510360 0.61971843 0.07140538 0.26644908 0.54155001 0.10424955 -0.90892640 -1.72179293 -1.26890223 -0.29987576 0.00160051 0.01741311 0.26415732 0.72986965 0.88327785 0.94858223 0.56489526 0.11417926 1 -0.7609 * f-type ANO's, max 6 functions can be used 6 6 16.5744 6.5695 2.6039 1.0321 .4091 .1621 0.04717270 -0.10674487 0.20193037 -0.41264654 0.67461023 -1.13610369 0.21796642 -0.47236645 0.64561309 -0.36363521 -0.52427050 1.61021737 0.47317671 -0.35102883 -0.53248265 1.14549569 -0.13426474 -1.52455145 0.41130534 0.49372917 -0.45192159 -1.11275614 0.83867861 1.31383939 0.14536769 0.42550996 0.72249791 0.28935846 -1.33298162 -1.04931481 0.01262379 0.05778085 0.18656581 0.51848023 1.13966349 0.60292338 0 * g-type ANO's, max 4 functions can be used 4 4 9.3740 3.6844 1.4482 .5692 0.08546675 -0.40224501 0.74572105 -0.94274517 0.45417197 -0.57032329 -0.24823011 1.38411182 0.52480819 0.39052520 -0.65325421 -1.28616376 0.20842173 0.49752873 0.88236023 0.73784362 0 * h-type ANO's, max 2 functions can be used 2 2 4.6055 1.8102 0.50453388 -1.04253598 0.64558959 0.96158712 0 ************************************************************************ /Ga.ano-rcc.Roos.20s17p11d5f2g.10s9p7d5f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Ga Gallium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4s and 4p orbitals. 3d correlated in CASPT2 * * Basic primitive: 19s16p9d from K. Faegri * * * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 5f two for 3d and three more diffuse. Optimized CASPT2 * * 2g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * Ga(2P,s2p) 0.000 CASPT2 1/6 * * Ga(4P,sp2) 0.000 CASPT2 1/6 * * Ga+(1S,s2) 0.000 CASPT2 1/6 * * Ga2 0.000 CASPT2 1/2 * * * * Contraction range: 4s3p1d - 10s9p7d5f2g * * Results * * Contraction CASPT2(Ga,2P) IP 4P EA(with SO) * * MB: 4s3p1d -1942.1417143828 5.229 3.700 * * DZP:5s4p2d1f -1942.5188255761 5.395 4.278 * * TZP:6s5p3d2f1g -1942.6088621150 5.804 4.630 * * QZP:7s6p4d3f2g -1942.6377408706 5.883 4.690 * * large:10s9p7d5f2g -1942.6512054474 5.906 4.716 0.19 * * Primitive: -1942.6518151394 5.905 4.712 * * Expt.(averaged over J, 0.068 eV subtr.) 5.931 4.712 0.46 * * * * The Ga dimer 3Pi_u state: CASPT2 results with 4s,4p,4d sigma active * * (6/10) with and without counterpoise correction (CP). Contraction: * * 10s9p7d5f2g 3d correlated at the CASPT2 level, no level shift, * * Focktype=G1. The D_0 includes spin-orbit coupling (-0.106 eV). * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 2.7559 2.7564 2.6517 2.6554 * * D_0(eV) 0.879 0.877 1.255 1.246 1.15+-0.02 * * T_e(3Sigma_g^-)(cm-1) 355 * * w_e(cm-1) 160 160 130 128 * ************************************************************************ Options OrbitalEnergies EndOptions 31.00 4 * s-type ANO's, max 10 functions can be used 20 10 10355576.5 1266094.91 243126.382 59939.0884 17482.8449 5759.89390 2080.96495 806.867808 330.102266 140.603358 60.7638025 26.0740890 11.7505618 5.26088773 2.27344888 0.93671031 0.34803569 0.14413960 0.05786674 0.02314670 -0.00013837 0.00004016 0.00001432 -0.00000564 0.00000515 -0.00001238 0.00001076 -0.00001378 0.00001888 -0.00003272 -0.00048236 0.00014018 0.00004996 -0.00001967 0.00001798 -0.00004322 0.00003761 -0.00004818 0.00006495 -0.00010941 -0.00145580 0.00042389 0.00015109 -0.00005951 0.00005443 -0.00013062 0.00011338 -0.00014482 0.00020419 -0.00037033 -0.00406727 0.00119037 0.00042407 -0.00016708 0.00015276 -0.00036706 0.00032081 -0.00041201 0.00052740 -0.00079186 -0.01117849 0.00329423 0.00117429 -0.00046304 0.00042476 -0.00101370 0.00087559 -0.00110908 0.00170688 -0.00353036 -0.03075391 0.00924194 0.00328901 -0.00129884 0.00119044 -0.00285085 0.00251833 -0.00325093 0.00372499 -0.00380947 -0.08207005 0.02550365 0.00908708 -0.00360091 0.00333347 -0.00782296 0.00672461 -0.00835847 0.01474816 -0.03550885 -0.19420662 0.06593469 0.02342294 -0.00934473 0.00868955 -0.02032888 0.01834915 -0.02361836 0.02409119 -0.00607946 -0.35187472 0.14275064 0.05103937 -0.02063766 0.01975036 -0.04374278 0.03777977 -0.04458505 0.10188445 -0.29006010 -0.36843323 0.21627207 0.07847720 -0.03226843 0.03126839 -0.06894879 0.06666534 -0.08589580 0.04858491 0.24973479 -0.12959319 0.04341746 0.01843575 -0.00740714 0.00780727 -0.01488430 0.00438774 0.00595106 0.25097974 -1.49079102 0.01285508 -0.53554818 -0.26995292 0.11291862 -0.11733298 0.25252175 -0.21312199 0.23752196 -1.20423760 6.39098830 0.01220333 -0.57739166 -0.45896807 0.18749070 -0.19200708 0.56936305 -0.69819268 1.19311550 -0.42989082 -10.94204293 0.00489515 -0.07557044 0.18087065 -0.07338955 0.11875732 -0.67084043 1.31428521 -3.14259022 4.73901655 10.90840414 0.00235195 0.04000508 0.76358108 -0.36714160 0.52897524 -1.36564125 0.52909284 2.41180823 -7.58103750 -7.90198680 0.00132221 0.01727636 0.29567147 -0.30179961 0.13885144 1.83728048 -2.79765149 0.52821065 7.44948665 4.82402104 0.00014623 0.00138541 0.00242527 0.25311411 -1.12410070 0.63911433 3.04788432 -3.74485282 -6.57654809 -3.03539616 0.00155716 0.01186317 0.06720279 0.70262528 -0.37942872 -2.00660813 -0.91958077 5.55219982 5.39255363 2.01252727 0.00063657 0.00485059 0.03005562 0.26269601 1.05050709 0.69604446 -1.66454979 -4.79648439 -3.24032617 -1.02921268 0.00004859 0.00037608 0.00362929 -0.00456877 0.23336692 0.49586768 1.59815580 2.10977593 1.13022814 0.32171326 4 -383.6645 -49.2785 -6.5764 -0.4340 * p-type ANO's, max 9 functions can be used 17 9 90552.6241 14381.9355 3644.97187 1189.35790 452.303881 190.172844 85.7836266 40.5051741 19.7467998 9.74583729 4.64962071 2.15570846 0.95912780 0.30563064 0.11118377 0.03995928 0.01598371 0.00004752 -0.00001873 0.00000333 -0.00000713 0.00001394 -0.00001313 0.00001924 -0.00002112 0.00002909 0.00026874 -0.00010599 0.00001879 -0.00003949 0.00007725 -0.00007820 0.00010251 -0.00008185 0.00017057 0.00135943 -0.00053795 0.00009579 -0.00020835 0.00040698 -0.00036192 0.00057811 -0.00076216 0.00084329 0.00617957 -0.00245355 0.00043476 -0.00090451 0.00177166 -0.00186280 0.00230786 -0.00143207 0.00393868 0.02407509 -0.00967715 0.00172811 -0.00377834 0.00738194 -0.00643154 0.01065494 -0.01499550 0.01576359 0.07712090 -0.03165865 0.00562992 -0.01164602 0.02287151 -0.02457101 0.02983690 -0.01648047 0.05290647 0.19097323 -0.08166213 0.01471912 -0.03245655 0.06353575 -0.05364840 0.09465749 -0.14574099 0.14116791 0.33621310 -0.15095352 0.02709362 -0.05489130 0.10816921 -0.12487383 0.13084585 -0.01789628 0.28653431 0.35771544 -0.16534400 0.03047583 -0.07547242 0.16244782 -0.13192888 0.37665481 -0.78670507 0.68379423 0.16998298 0.03855517 -0.01213496 0.03990338 -0.08357816 0.02643661 -0.66042407 2.51686038 -3.70234338 0.02773905 0.38567152 -0.08284922 0.19800587 -0.67138728 1.25750791 -1.37055186 -2.77952996 5.45582402 0.00703139 0.48435732 -0.11969225 0.31793930 -0.26157741 -1.33091892 3.46001856 1.45034982 -4.72269979 0.00294081 0.22006447 -0.04232219 -0.24951114 1.38143018 -0.19186014 -3.08471442 -0.11168709 2.80114895 0.00015344 0.01472461 0.32497315 -0.94271434 -0.51050862 1.56544135 1.89527900 -0.73636484 -1.64210838 -0.00011831 -0.00433241 0.59394720 0.33503142 -0.67117791 -1.93610085 -1.11169170 1.45912358 1.52676238 -0.00002308 -0.00035757 0.23067636 0.62464648 0.83075385 1.06386667 0.11552514 -2.09751273 -1.49746598 -0.00000428 -0.00035108 0.00007223 0.00151006 -0.01598244 0.09672397 0.40535140 1.60418653 0.96786333 3 -42.7392 -4.5233 -0.2139 * d-type ANO's, max 7 functions can be used 11 7 330.102266 140.603358 60.7638025 26.0740890 11.7505618 5.26088773 2.27344888 0.93671031 0.34803569 0.13921428 0.05568571 0.00092969 -0.00117893 0.00089200 -0.00161455 0.00231351 -0.00222505 0.00171359 0.00349264 -0.00438628 0.00327334 -0.00530112 0.00538980 -0.00992177 -0.03192029 0.01922219 -0.02460256 0.01867321 -0.03345246 0.04637293 -0.04836375 0.00681573 0.06784978 -0.08820297 0.06708621 -0.11535121 0.14251071 -0.24123703 -0.54491232 0.17671015 -0.24172645 0.19254035 -0.38401389 0.57338696 -0.65290672 -0.12702063 0.31611783 -0.35547967 0.23420341 -0.17725901 -0.43892705 1.52040646 1.52088103 0.36962378 -0.04759014 -0.18547899 0.85783887 -0.79901888 -1.10667315 -2.23063201 0.28613764 0.45929280 -0.51997862 -0.07482825 1.41528347 0.04764143 2.14493588 0.10392431 0.40916356 0.17026837 -0.94233181 -0.93616978 0.96064638 -1.92747212 0.00056809 0.13389557 0.67244181 0.55935428 -0.13357624 -1.52697626 1.64297524 0.00247227 0.04140793 0.18570157 0.32097266 0.66042351 1.11150109 -0.88367967 1 -1.1608 * f-type ANO's, max 5 functions can be used 5 5 5.702685 2.281074 0.763601 0.305440 0.122176 0.37794144 -0.58393845 0.71456318 -0.82485728 0.46215383 0.49142853 -0.04868690 -0.46677163 1.22386077 -0.94264160 0.37344934 0.47096359 -0.50556451 -0.79114100 1.41281244 0.00547749 0.40945119 0.63236179 -0.16303067 -1.71542142 0.02514727 0.12849384 0.36975072 0.69458249 1.15702906 0 * g-type ANO's, max 2 functions can be used 2 2 0.916320 0.366528 0.94076765 -0.77589441 0.09786256 1.21551586 0 ************************************************************************ /Ge.ano-rcc.Roos.20s17p11d5f2g.10s9p8d5f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Ge Germanium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4s and 4p orbitals. 3d correlated in CASPT2 * * Basic primitive: 19s16p9d from K. Faegri * * * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 5f two for 3d and three more diffuse. Optimized CASPT2 * * 2g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * Ge(3P,s2p2) 0.000 CASPT2 1/4 * * Ge(5S,sp3) 0.000 CASPT2 1/4 * * Ge+(2P,s2p) 0.000 CASPT2 1/4 * * Ge2 0.000 CASPT2 1/4 * * * * Contraction range: 4s3p1d - 10s9p8d5f2g * * Results * * Contraction CASPT2(Ge,3P) IP 4P EA(with SO) * * MB: 4s3p1d -2096.9995893433 7.311 3.654 * * DZP:5s4p2d1f -2097.3300444192 7.498 4.434 * * TZP:6s5p3d2f1g -2097.4747703501 7.842 4.975 * * QZP:7s6p4d3f2g -2097.5143334800 7.892 5.068 * * large:10s9p8d5f2g -2097.5322057627 7.905 5.100 1.209 * * Primitive: -2097.5323608082 7.904 5.098 * * Expt.(averaged over J, 0.026 eV added) 7.91 - 1.233 * * * * The Ge dimer 3Sigma_g- state: CASPT2 results with 4s,4p 4dsigma,4dpi * * active (8/14) with and without counterpoise correction (CP). * * Contraction: 10s9p8d5f2g 3d correlated at the CASPT2 level, * * no level shift, Focktype=G1. * * The D_0 includes spin-orbit coupling (-0.101 eV). * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 2.420 2.420 2.361 2.362 2.368 * * D_0(eV) 2.422 2.420 2.686 2.674 2.71 * * w_e(cm-1) 275.8 275.7 287.8 287.3 287.9 * ************************************************************************ Options OrbitalEnergies EndOptions 32.00 4 * s-type ANO's, max 10 functions can be used 20 10 11970659.3 1480992.24 285238.233 70270.5813 20455.6735 6723.46206 2423.32745 937.708005 383.170496 163.295309 71.0951088 30.5021907 13.8338405 6.24702969 2.73692871 1.15424248 0.44057840 0.18672839 0.07498664 0.02999466 0.00013488 -0.00004290 0.00001661 -0.00000473 0.00000475 -0.00001296 0.00001305 -0.00001484 0.00001901 -0.00003552 0.00046324 -0.00014749 0.00005710 -0.00001625 0.00001634 -0.00004455 0.00004496 -0.00005112 0.00006439 -0.00011626 0.00138820 -0.00044277 0.00017149 -0.00004881 0.00004909 -0.00013376 0.00013435 -0.00015247 0.00020111 -0.00039608 0.00383745 -0.00122930 0.00047626 -0.00013554 0.00013653 -0.00037147 0.00037818 -0.00042950 0.00051327 -0.00080859 0.01040458 -0.00335459 0.00130130 -0.00037049 0.00037336 -0.00101400 0.00100981 -0.00113507 0.00164160 -0.00376210 0.02824699 -0.00925779 0.00359614 -0.00102371 0.00103685 -0.00280221 0.00291807 -0.00329803 0.00350625 -0.00332333 0.07494503 -0.02529759 0.00987338 -0.00281400 0.00286071 -0.00766738 0.00758926 -0.00826706 0.01389973 -0.03799801 0.17878602 -0.06501681 0.02558519 -0.00729584 0.00754611 -0.01984002 0.02168811 -0.02367740 0.02222699 0.00226316 0.33305209 -0.14140023 0.05691059 -0.01629779 0.01719299 -0.04374186 0.04434418 -0.04314776 0.09698286 -0.31835551 0.37200130 -0.21952840 0.09223903 -0.02653854 0.02919438 -0.07110826 0.08955634 -0.08949786 0.04808542 0.32611423 0.15301421 -0.08417697 0.03834496 -0.01127306 0.01180135 -0.03045592 0.01260075 -0.00204218 0.26952454 -1.77236311 0.00573300 0.45650849 -0.26822032 0.08141854 -0.09099838 0.22770326 -0.20729506 0.17078103 -1.08973006 6.95701314 0.00247001 0.58890779 -0.52590175 0.16811808 -0.19033021 0.60363245 -1.01671350 1.49305779 -0.77577979 -11.59679948 -0.00152437 0.12285970 0.06791079 -0.02891502 0.06877060 -0.47840974 1.70772205 -3.81874517 5.19641291 11.48308605 0.00087849 0.00699730 0.77931421 -0.33508724 0.44186210 -1.62528576 0.73764448 3.56132934 -8.12015557 -8.38474579 -0.00042631 0.00075994 0.38502935 -0.34267419 0.28979235 1.63997895 -3.70745237 -0.85080004 8.08086968 5.18062700 0.00026626 0.00069481 -0.00201038 0.24128655 -0.91940040 1.24380368 4.36827705 -2.50059424 -7.33535398 -3.27022500 -0.00022282 -0.00002446 0.02599379 0.72112632 -0.75573422 -2.36983477 -2.27547826 4.77767133 6.18645868 2.14893595 0.00000142 0.00043742 0.00674172 0.27477448 1.15003201 0.72612344 -0.58115698 -4.68911040 -3.88990762 -1.09259436 -0.00001415 0.00004437 0.00210730 0.00201712 0.31242522 0.44790084 1.05359757 2.26860924 1.46108332 0.35076325 4 -410.7842 -53.4263 -7.4017 -0.5673 * p-type ANO's, max 9 functions can be used 17 9 107733.407 16914.3717 4228.30428 1365.48607 515.629637 215.745640 97.0110005 45.7406576 22.2919728 11.0215348 5.26978175 2.46252568 1.11426208 0.37505431 0.14250412 0.05239273 0.02095709 0.00004559 -0.00001762 0.00000367 -0.00000701 0.00001363 -0.00001367 0.00001935 -0.00002346 0.00002736 0.00025225 -0.00009755 0.00002028 -0.00003811 0.00007366 -0.00007867 0.00010005 -0.00009099 0.00017199 0.00125806 -0.00048821 0.00010196 -0.00019718 0.00038509 -0.00036679 0.00056550 -0.00082004 0.00070816 0.00569272 -0.00221595 0.00046032 -0.00085719 0.00165223 -0.00183199 0.00219264 -0.00153725 0.00407888 0.02229464 -0.00878677 0.00183981 -0.00357545 0.00699702 -0.00653826 0.01047127 -0.01628445 0.01295697 0.07229455 -0.02907966 0.00605747 -0.01122538 0.02164259 -0.02453290 0.02875831 -0.01801298 0.05677170 0.18248954 -0.07651828 0.01615107 -0.03161980 0.06216438 -0.05677226 0.09650639 -0.16373236 0.11686529 0.32983834 -0.14523774 0.03047710 -0.05559832 0.10659972 -0.12893078 0.12974483 -0.02476167 0.34711833 0.36535261 -0.16735998 0.03609651 -0.07816691 0.17091860 -0.15236594 0.40778839 -0.90486734 0.51965041 0.18400043 0.02187196 -0.00982775 0.03004268 -0.07347577 0.02741222 -0.68715313 2.92319343 -3.43172687 0.02790385 0.37327926 -0.09196682 0.20539044 -0.65844031 1.30067285 -1.43245583 -3.35969804 5.31575731 0.00135957 0.49270987 -0.14041835 0.31777148 -0.31254134 -1.28620264 3.68124680 1.95532717 -4.87341012 0.00044846 0.23128858 -0.05109268 -0.22403263 1.37955122 -0.38580703 -3.38728138 -0.36470359 3.10893685 -0.00003168 0.01648608 0.34368898 -0.93363830 -0.37378742 1.80918360 2.11799254 -0.69317779 -1.98021279 -0.00002438 -0.00353821 0.59046643 0.28540161 -0.85525662 -2.04515191 -1.17639791 1.47477016 1.85531247 -0.00001662 0.00032939 0.21639171 0.68770199 0.89044640 1.01286625 0.08394945 -2.05571767 -1.76438363 0.00000225 -0.00033292 -0.00265592 0.01096645 0.01027337 0.12208438 0.41543261 1.52968821 1.11489046 3 -46.5217 -5.2046 -0.2897 * d-type ANO's, max 8 functions can be used 11 8 383.170496 163.295309 71.0951088 30.5021907 13.8338405 6.24702969 2.73692871 1.15424248 0.44057840 0.17623136 0.07049254 0.00085103 -0.00102073 0.00094897 -0.00140641 0.00218617 -0.00250201 0.00154806 -0.01083843 0.00309155 -0.00363852 0.00331315 -0.00441142 0.00447189 -0.00660516 -0.03059923 0.09936449 0.01755658 -0.02122815 0.01979880 -0.02913629 0.04354952 -0.05107294 0.00445522 -0.14412174 0.06334338 -0.07726999 0.07176014 -0.10096028 0.12823490 -0.19553408 -0.52800370 1.99282164 0.16854784 -0.21889406 0.21330022 -0.35215204 0.56882698 -0.72412913 -0.27320775 -3.35697389 0.31286159 -0.34293550 0.28719115 -0.21605995 -0.31746972 1.48098195 1.78511973 3.08189796 0.37480454 -0.07094620 -0.17495847 0.83187903 -0.96622068 -0.90460914 -2.50194983 -2.11729079 0.28839336 0.40575886 -0.61003964 -0.01336842 1.46364907 -0.23525597 2.32221621 1.24281767 0.09730183 0.43225143 0.19298072 -0.99442616 -0.82851715 1.20324270 -1.94811101 -0.71284337 0.00089740 0.19589588 0.65411632 0.57382448 -0.26196877 -1.64524822 1.54894519 0.42497267 0.00215877 0.04389809 0.14501212 0.36625107 0.73099597 1.13116112 -0.79926012 -0.17674569 1 -1.5916 * f-type ANO's, max 5 functions can be used 5 5 6.673030 2.669212 0.889600 0.355840 0.142336 0.38519694 -0.48642295 0.76517701 -0.83470015 0.46781776 0.50187592 -0.09404168 -0.43853212 1.22917103 -0.93161091 0.35212847 0.40453914 -0.60265250 -0.81514407 1.38030542 0.00488450 0.50230665 0.63707712 -0.12581134 -1.69053629 0.02763832 0.15274816 0.30822466 0.67738988 1.18171241 0 * g-type ANO's, max 2 functions can be used 2 2 1.067520 0.427008 0.86628101 -0.85826168 0.20803613 1.20157266 0 ************************************************************************ /As.ano-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * As Arsenium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4s and 4p orbitals. No core correlation * * Basic primitive: 19s16p9d from K. Faegri * * * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 4f Optimized CASPT2 * * 2g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * As(4S,s2p3) 0.000 CASPT2 1/8 * * As(2D,s2p3) 0.000 CASPT2 1/8 * * As+(3P,s2p2) 0.000 CASPT2 1/8 * * As-(3P,s2p4) 0.000 CASPT2 1/8 * * As2 0.000 CASPT2 1/2 * * * * Contraction range: 4s3p1d - 9s8p6d4f2g * * Results(eV) * * Contraction range: 4s3p1d - 9s8p6d4f2g * * Results(eV) * * Contraction CASPT2(As,4S) 2D IP EA * * MB: 4s3p1d -2258.9415788603 1.828 9.834 -1.805 * * DZP:5s4p2d1f -2259.0116365432 1.448 9.859 0.289 * * TZP:6s5p3d2f1g -2259.0243343426 1.397 9.902 0.512 * * QZP:7s6p4d3f2g -2259.0265971489 1.381 9.905 0.547 * * large:9s8p6d4f2g -2259.0273394019 1.377 9.904 0.554 * * Primitive: -2259.0273683383 1.377 9.904 0.554 * * Expt. (averaged over J) 1.337 10.03 0.754 * * * * The As dimer 1Sigma_g+ state: CASPT2 results with 4s,4p * * active (10/8) with and without counterpoise correction (CP). * * Contraction: 9s8p6d4f2g No core correlation, * * no level shift, Focktype=G1. * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 2.137 2.137 2.131 2.133 2.103 * * D_0(eV) 3.045 3.042 3.796 3.774 3.93 * * w_e(cm-1) 409 409 414 413 430 * ************************************************************************ Options OrbitalEnergies EndOptions 33.00 4 * s-type ANO's, max 9 functions can be used 20 9 13607698.3 1701060.33 328358.185 80796.8273 23472.3287 7698.57727 2770.04924 1070.81726 437.396929 186.432063 81.4457494 34.8379522 15.8545834 7.21132062 3.19862418 1.37632418 0.53686449 0.23091682 0.09282025 0.03712810 0.00013409 -0.00004282 0.00001663 -0.00000565 0.00000408 -0.00000740 0.00000774 -0.00001583 0.00004278 0.00045454 -0.00014530 0.00005643 -0.00001917 0.00001386 -0.00002508 0.00002607 -0.00005339 0.00014681 0.00135473 -0.00043385 0.00016855 -0.00005728 0.00004139 -0.00007501 0.00007936 -0.00016147 0.00042333 0.00371276 -0.00119396 0.00046401 -0.00015767 0.00011426 -0.00020567 0.00020904 -0.00042968 0.00124515 0.00995003 -0.00322075 0.00125314 -0.00042598 0.00030793 -0.00055874 0.00061299 -0.00122564 0.00288025 0.02668410 -0.00877189 0.00341799 -0.00116177 0.00084819 -0.00150395 0.00144706 -0.00298678 0.00974696 0.07026969 -0.02376760 0.00930132 -0.00316529 0.00230191 -0.00414684 0.00482245 -0.00925653 0.01730182 0.16828774 -0.06101115 0.02406930 -0.00819600 0.00612120 -0.01040800 0.00923791 -0.01839884 0.06938071 0.32035528 -0.13438670 0.05412867 -0.01851013 0.01389342 -0.02384271 0.03043282 -0.05175095 0.04239604 0.37776993 -0.21630959 0.09082021 -0.03120905 0.02492743 -0.03742839 0.02428938 -0.04001929 0.27297287 0.17399759 -0.11031751 0.04996229 -0.01748562 0.01245877 -0.02466790 0.06644062 -0.09549639 -0.39903800 0.01000589 0.40842776 -0.23534942 0.08511690 -0.06575073 0.11794500 -0.24272760 0.37184473 0.68717949 0.00211358 0.61252503 -0.52806174 0.20060251 -0.16149714 0.26288223 -0.00976223 0.18789778 -4.40378115 -0.00143672 0.15337868 -0.01304613 0.00047263 0.02026427 -0.00658375 -0.57739848 0.56334848 9.38565964 0.00091148 0.00870794 0.74851258 -0.37373947 0.27177476 -0.75416135 2.32547963 -4.25723924 -10.30124104 -0.00039929 0.00211997 0.42681618 -0.40575676 0.60792654 -0.64314959 -2.29624241 7.29933963 7.48058022 0.00026400 0.00053172 0.01418928 0.23141388 -0.98897604 3.51324975 -0.57143804 -8.10640781 -4.75926868 -0.00027036 0.00061832 0.05193501 0.70612755 -0.90115106 -3.30597272 3.62985942 7.00151257 2.96319826 -0.00004140 0.00057711 0.02000474 0.30420728 1.21123871 0.35799241 -4.41777157 -4.29603554 -1.41715883 -0.00003492 0.00003055 0.00328660 0.01159531 0.32471289 0.85632951 2.32053911 1.57478084 0.43987670 4 -438.8931 -57.7704 -8.2735 -0.7031 * p-type ANO's, max 8 functions can be used 17 8 125521.251 19517.1898 4819.49443 1541.54569 578.256755 240.834942 107.949281 50.8096887 24.7451939 12.2452487 5.87135098 2.76369541 1.27006982 0.45192273 0.17558728 0.06531317 0.02612527 0.00004440 -0.00001742 0.00000380 -0.00000336 0.00000500 -0.00000674 0.00001189 -0.00002135 0.00024098 -0.00009461 0.00002061 -0.00001827 0.00002617 -0.00002987 0.00005422 -0.00017760 0.00118663 -0.00046745 0.00010232 -0.00009027 0.00013829 -0.00020928 0.00036311 -0.00032178 0.00534256 -0.00211105 0.00045938 -0.00040797 0.00057079 -0.00057320 0.00106794 -0.00483332 0.02099413 -0.00839607 0.00184284 -0.00162415 0.00252050 -0.00398921 0.00690071 -0.00406008 0.06870640 -0.02802819 0.00611659 -0.00543510 0.00751029 -0.00703642 0.01340619 -0.07059016 0.17595482 -0.07479089 0.01655481 -0.01457222 0.02299519 -0.03850579 0.06675304 -0.01945696 0.32413371 -0.14468973 0.03182076 -0.02837020 0.03734870 -0.02422049 0.05174311 -0.48623307 0.36896347 -0.17209833 0.03898160 -0.03403436 0.06142541 -0.14045511 0.23208960 0.44224220 0.19404096 0.00945488 -0.00765380 0.00544284 -0.03040567 0.17523162 -0.31099909 -1.03456230 0.03145440 0.36568680 -0.09505062 0.08909273 -0.09150512 -0.12303005 0.12440347 3.87650887 0.00138270 0.49855176 -0.15190004 0.13137797 -0.29076119 0.91836283 -1.65885367 -5.40696756 0.00049841 0.23631040 -0.05237485 0.07754948 -0.01005795 -1.07691033 3.19956166 3.71673306 -0.00007135 0.01775046 0.33469002 -0.56528705 1.33293479 -0.49143134 -3.17381117 -1.84789915 -0.00002305 -0.00348329 0.55276601 -0.32882679 -1.10883536 2.01091096 2.65221386 1.08985506 -0.00001785 -0.00013719 0.25044472 0.61210938 -0.50633975 -2.45104259 -1.79505167 -0.57241401 0.00000177 -0.00027866 0.03680881 0.50913010 0.97731720 1.40479181 0.78186766 0.21148597 3 -50.4868 -5.9334 -0.3690 * d-type ANO's, max 6 functions can be used 11 6 437.396929 186.432063 81.4457494 34.8379522 15.8545834 7.21132062 3.19862418 1.37632418 0.53686449 0.21474580 0.08589832 0.00079473 -0.00022207 0.00027764 -0.00064914 0.00149859 -0.00306205 0.00281464 -0.00082889 0.00073137 0.00087131 -0.00418205 0.01975719 0.01646346 -0.00463237 0.00553080 -0.01084186 0.02301472 -0.04129893 0.06070334 -0.01763663 0.01743919 -0.00221926 -0.02776657 0.22588395 0.16369729 -0.04666990 0.05467740 -0.10004559 0.21006324 -0.25463621 0.31080112 -0.09333542 0.09677684 -0.00942962 -0.12229750 1.89088797 0.37794139 -0.10699579 0.14767072 -0.42970921 1.17593458 -2.84694403 0.28801246 -0.09606300 0.11174353 0.45133068 -2.43700354 1.86519475 0.09289016 0.38917754 -1.01166191 0.85492488 2.27515514 -0.92048720 0.00046522 0.60065492 0.30386208 -1.75301145 -1.57197528 0.46208028 0.00188994 0.16914008 0.71092153 1.26517077 0.69720570 -0.16423387 1 -2.0674 * f-type ANO's, max 4 functions can be used 4 4 1.091932 0.436773 0.174709 0.069883 0.06795109 -0.27587570 0.91244603 -1.03522646 0.62186429 -0.78318410 -0.59028520 1.50670667 0.41220236 0.94141244 -0.37935830 -1.55517689 0.06082495 0.17315301 0.87178520 1.09144707 0 * g-type ANO's, max 2 functions can be used 2 2 0.545966 0.218386 0.70914372 -0.99205239 0.40768201 1.14928158 0 ************************************************************************ /Se.ano-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Se Selenium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4s and 4p orbitals. No core correlation * * Basic primitive: 19s16p9d from K. Faegri * * * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 4f Optimized CASPT2 * * 2g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * Se(3P,s2p4) 0.000 CASPT2 1/5 * * Se(1D,s2p4) 0.000 CASPT2 1/5 * * Se+(4S,s2p3) 0.000 CASPT2 1/5 * * Se-(2P,s2p5) 0.000 CASPT2 1/5 * * Se2 0.000 CASPT2 1/5 * * * * Contraction range: 4s3p1d - 9s8p6d4f2g * * Results(eV) * * Contraction CASPT2(Se,3P) 2D IP EA * * MB: 4s3p1d -2427.9727446720 1.332 9.31 -0.346 * * DZP:5s4p2d1f -2428.0737916524 1.108 9.26 1.583 * * TZP:6s5p3d2f1g -2428.0938470003 1.074 9.37 1.836 * * QZP:7s6p4d3f2g -2428.0976132064 1.065 9.39 1.871 * * large:9s8p6d4f2g -2428.0987466117 1.063 9.39 1.877 * * Primitive: -2428.0988196900 1.063 9.39 1.878 * * Expt. (averaged over J) 1.070 9.63 2.038 * * * * The Se dimer 3Sigma_g- state: CASPT2 results with 4s,4p * * active (10/8) with and without counterpoise correction (CP). * * Contraction: 9s8p6d4f2g No core correlation, * * no level shift, Focktype=G1. * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 2.205 2.205 2.177 2.180 2.166 * * D_0(eV) 2.473 2.470 3.468 3.426 3.41 * * w_e(cm-1) 363 363 387 385 385 * * An SO contribution of 0.210 eV has been subtracted from D_0. * ************************************************************************ Options OrbitalEnergies EndOptions 34.00 4 * s-type ANO's, max 9 functions can be used 20 9 15378932.6 1954263.97 379640.600 93606.4895 27183.3190 8900.62483 3196.47473 1233.77521 503.459159 214.598772 94.0903310 40.3524084 18.4102151 8.39551085 3.74750995 1.62931926 0.64159155 0.27892038 0.11201749 0.04480699 0.00013340 -0.00004285 0.00001689 -0.00000524 0.00000486 -0.00000665 0.00001425 -0.00000252 0.00004573 0.00044394 -0.00014275 0.00005627 -0.00001746 0.00001637 -0.00002057 0.00005862 0.00001161 0.00017217 0.00131275 -0.00042290 0.00016676 -0.00005176 0.00004731 -0.00007242 0.00009328 -0.00011015 0.00036576 0.00355982 -0.00115121 0.00045414 -0.00014095 0.00013652 -0.00012456 0.00076334 0.00061354 0.00190167 0.00942529 -0.00306877 0.00121180 -0.00037621 0.00032592 -0.00069928 -0.00053745 -0.00298450 0.00046337 0.02496059 -0.00824216 0.00326003 -0.00101210 0.00106448 -0.00010431 0.01102493 0.01430524 0.02332852 0.06521183 -0.02214271 0.00879159 -0.00273175 0.00211475 -0.00754919 -0.02139976 -0.05294403 -0.02790375 0.15686512 -0.05674304 0.02271185 -0.00706206 0.00923188 0.01648449 0.19922534 0.31417146 0.36320864 0.30555598 -0.12681330 0.05172278 -0.01613694 0.00900911 -0.08002158 -0.38038793 -0.76111177 -0.60485504 0.38147719 -0.21138175 0.08978342 -0.02815290 0.03321857 0.02096963 0.45119494 0.69379372 1.00017009 0.19844667 -0.13758114 0.06269415 -0.01994277 0.00922774 -0.10590568 -0.47046802 -1.07095276 -1.24762417 0.01675806 0.34730674 -0.19846904 0.06530794 -0.04250993 0.25435325 0.86365406 2.32873628 2.35087950 0.00150859 0.63749045 -0.53653480 0.18667838 -0.21223626 0.06533801 -1.49008705 -2.54535190 -6.82460657 -0.00108917 0.19611517 -0.10608366 0.03546271 0.02136372 0.22344808 0.58762737 3.21627783 11.50928817 0.00066645 0.00714947 0.73952025 -0.34116602 0.27153165 -0.85152611 1.61338035 -6.29689557 -11.52397482 -0.00038567 0.00207219 0.50611556 -0.44148640 0.71153740 -0.75490582 -1.77058158 8.51454080 7.93322140 0.00023202 -0.00018169 0.01572781 0.22027453 -1.09817051 3.69068897 -1.05623275 -8.65094002 -4.78359335 -0.00013271 0.00068040 0.02111409 0.73064255 -0.86880038 -3.43265879 3.97496381 7.07318717 2.80250363 0.00005299 0.00028188 0.00316571 0.30778782 1.24645138 0.39548682 -4.54830710 -4.12007455 -1.22766017 -0.00000920 0.00004853 0.00120038 0.00853749 0.28526429 0.86969044 2.34799869 1.46595066 0.34991718 4 -468.0186 -62.3329 -9.2130 -0.8615 * p-type ANO's, max 8 functions can be used 17 8 143787.987 22177.9579 5417.05211 1717.34277 640.168071 265.442121 118.609169 55.7211799 27.1086699 13.4156096 6.44473102 3.05260072 1.42246062 0.53091722 0.20950282 0.07859904 0.03143961 0.00004387 -0.00001746 0.00000416 -0.00000379 0.00000555 -0.00000759 0.00001214 -0.00002196 0.00023412 -0.00009323 0.00002217 -0.00002025 0.00002837 -0.00003364 0.00005797 -0.00017387 0.00113950 -0.00045529 0.00010877 -0.00009868 0.00015052 -0.00022807 0.00034737 -0.00033524 0.00510360 -0.00204553 0.00048591 -0.00044495 0.00060382 -0.00063631 0.00117191 -0.00466908 0.02009782 -0.00815042 0.00195283 -0.00176902 0.00274769 -0.00434699 0.00651624 -0.00427913 0.06624241 -0.02739467 0.00652710 -0.00598508 0.00799583 -0.00792447 0.01523464 -0.06904935 0.17151841 -0.07388338 0.01785830 -0.01616048 0.02568121 -0.04276702 0.06345558 -0.02424517 0.32041434 -0.14500039 0.03484386 -0.03213141 0.04032505 -0.02919378 0.06973433 -0.48238257 0.37147381 -0.17600464 0.04355809 -0.03883433 0.07268361 -0.15831849 0.20381742 0.42662457 0.20066672 0.00192238 -0.00663717 0.00409769 -0.04004975 0.19713270 -0.25229856 -1.00338088 0.03383131 0.36304258 -0.10404119 0.10270568 -0.09272727 -0.12757328 -0.03105875 3.92474520 0.00136998 0.50260055 -0.17054468 0.14799466 -0.35470023 1.06679616 -1.44745541 -5.71198827 0.00051765 0.23567552 -0.05279242 0.09160324 0.06592054 -1.43356294 3.18340939 4.17779371 -0.00007702 0.01847438 0.35404546 -0.64579008 1.39560492 -0.04593880 -3.40058894 -2.19858427 0.00000234 -0.00250187 0.54559764 -0.30479385 -1.38923917 1.65734189 2.92967425 1.28675090 -0.00001570 0.00021647 0.24644882 0.74436934 -0.18661285 -2.31354197 -2.05690485 -0.67702552 0.00000373 -0.00024034 0.02873077 0.38030633 0.86362136 1.43741547 0.93379884 0.25332449 3 -54.6552 -6.7256 -0.4047 * d-type ANO's, max 6 functions can be used 11 6 503.459159 214.598772 94.0903310 40.3524084 18.4102151 8.39551085 3.74750995 1.62931926 0.64159155 0.25663662 0.10265465 0.00071987 -0.00020026 0.00025614 -0.00073300 0.00127586 -0.00152803 0.00251223 -0.00075836 0.00066562 0.00231566 -0.00149964 -0.01421401 0.01493946 -0.00420267 0.00512830 -0.01074681 0.02211380 -0.05504293 0.05613713 -0.01652919 0.01600567 0.00163406 -0.03650458 0.23086824 0.15590320 -0.04449598 0.05228499 -0.09953276 0.20690488 -0.41697531 0.30691747 -0.09378916 0.09829630 0.00520174 -0.13171212 2.16279957 0.38319179 -0.10889806 0.15450557 -0.47465566 1.23070351 -3.04949263 0.29279913 -0.10071237 0.12679784 0.50168436 -2.49945636 1.97785588 0.09052043 0.38742565 -1.05542178 0.80198022 2.31954989 -0.97295123 0.00044611 0.60950269 0.35827449 -1.72299392 -1.60327552 0.48847167 0.00176866 0.16185797 0.67660951 1.27255194 0.72192230 -0.17552507 1 -2.5908 * f-type ANO's, max 4 functions can be used 4 4 1.192840 0.477136 0.190854 0.0763416 0.10406422 -0.37453804 1.09692391 -0.79411919 0.67461022 -0.64669460 -1.01312154 1.31109424 0.33939813 1.00689531 0.11316291 -1.57380466 0.03659208 0.08045731 0.59997042 1.27169123 0 * g-type ANO's, max 2 functions can be used 2 2 0.596420 0.238567 0.76146941 -0.95247733 0.34528495 1.16954138 0 ************************************************************************ /Br.ano-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Br Bromine atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4s and 4p orbitals. No core correlation * * Basic primitive: 19s16p9d from K. Faegri * * * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 4f Optimized CASPT2 * * 2g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * Br(2P,s2p5) 0.000 CASPT2 1/6 * * Br+(3P,s2p4) 0.000 CASPT2 1/6 * * Br-(1S,s2p6) 0.000 CASPT2 1/6 * * Br2 0.000 CASPT2 1/2 * * * * Contraction range: 4s3p1d - 9s8p6d4f2g * * Results(eV) * * Contraction CASPT2(Br,2P) IP EA * * MB: 4s3p1d -2604.2998243567 11.78 1.305 * * DZP:5s4p2d1f -2604.4287252874 11.50 3.068 * * TZP:6s5p3d2f1g -2604.4565755543 11.60 3.327 * * QZP:7s6p4d3f2g -2604.4616557137 11.62 3.364 * * large:9s8p6d4f2g -2604.4631195288 11.62 3.367 * * Primitive: -2604.4631793686 11.60 3.367 * * Expt.(averaged over J) 11.87 3.516 * * * * The Br dimer 1Sigma_g+ state: CASPT2 results with 4s,4p * * active (10/8) with and without counterpoise correction (CP). * * Contraction: 9s8p6d4f2g No core correlation, * * no level shift, Focktype=G1. * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 2.335 2.335 2.295 2.298 2.281 * * D_0(eV) 1.178 1.175 1.822 1.798 1.96 * * w_e(cm-1) 292 292 318 317 325 * * An SO contribution of 0.282 eV has been subtracted from D_0. * ************************************************************************ Options OrbitalEnergies EndOptions 35.00 4 * s-type ANO's, max 9 functions can be used 20 9 17028964.9 2186438.81 426256.871 105103.670 30487.8213 9970.05197 3574.64352 1376.85529 560.732930 238.734218 104.773142 45.0684265 20.6137781 9.44445062 4.25252005 1.87261996 0.74603755 0.32701681 0.13158082 0.05263232 -0.00013462 0.00004548 0.00000954 -0.00000974 0.00000496 -0.00000837 0.00000836 -0.00001474 0.00003652 -0.00044229 0.00014956 0.00003137 -0.00003202 0.00001633 -0.00002751 0.00002726 -0.00004811 0.00012210 -0.00130094 0.00044078 0.00009242 -0.00009439 0.00004808 -0.00008120 0.00008226 -0.00014442 0.00034475 -0.00350261 0.00119126 0.00024959 -0.00025512 0.00013052 -0.00021864 0.00021127 -0.00037491 0.00102042 -0.00918340 0.00314537 0.00065822 -0.00067393 0.00034283 -0.00058110 0.00061696 -0.00107057 0.00222688 -0.02405403 0.00835243 0.00174335 -0.00179043 0.00092438 -0.00152533 0.00138151 -0.00248406 0.00799843 -0.06239651 0.02228196 0.00462857 -0.00478391 0.00243820 -0.00413567 0.00477333 -0.00810605 0.01274408 -0.15033393 0.05706946 0.01174142 -0.01229336 0.00649653 -0.01034850 0.00862478 -0.01568221 0.06270798 -0.29659185 0.12885314 0.02608249 -0.02803377 0.01461225 -0.02417487 0.03219269 -0.05246215 0.04331676 -0.38191226 0.21986756 0.04388731 -0.04919004 0.02788060 -0.04005295 0.02574020 -0.04879568 0.34218226 -0.21207061 0.16046707 0.03367423 -0.03856052 0.01897154 -0.03521946 0.08975314 -0.12980229 -0.37655523 -0.02327678 -0.33903751 -0.08460344 0.10196395 -0.05192456 0.09789135 -0.26020098 0.40806672 0.60135039 -0.00888124 -0.73165902 -0.30159887 0.33658716 -0.19758154 0.28969314 0.02962953 0.10275696 -4.58527400 -0.00123545 -0.24895810 -0.08554918 0.09982437 -0.01183927 0.09259601 -0.84472860 1.01672101 9.83946386 0.01647419 0.12187451 0.52088267 -0.58623957 0.26212428 -0.79550856 2.78800390 -5.11544776 -10.82273623 0.01273639 0.09637941 0.31321488 -0.65202065 0.77019003 -0.92446399 -2.63953322 8.15468363 7.87193392 0.00097445 0.00563125 0.10419005 0.19039721 -1.07504952 3.98830684 -0.43541455 -8.77353435 -4.96486655 0.00271687 0.00536645 0.30149234 0.67644075 -0.95261471 -3.70064241 3.57225737 7.41016830 3.03215372 0.00087903 0.00130610 0.12278542 0.28834682 1.28544384 0.56735426 -4.38704349 -4.46801388 -1.40779331 0.00001929 -0.00000191 0.00343490 0.00773775 0.28358777 0.78318266 2.32714970 1.64987837 0.43221197 4 -498.1383 -67.0881 -10.1941 -1.0223 * p-type ANO's, max 8 functions can be used 17 8 161308.088 24714.5235 5979.86815 1880.77245 697.098673 287.865210 128.245954 60.1299881 29.2171045 14.4495618 6.94849207 3.30702782 1.55878661 0.60857956 0.24319665 0.09204012 0.03681605 0.00004394 -0.00001836 0.00000446 -0.00000456 0.00000622 -0.00000866 0.00001184 -0.00002255 0.00023115 -0.00009668 0.00002341 -0.00002392 0.00003102 -0.00003851 0.00005872 -0.00017015 0.00111396 -0.00046740 0.00011373 -0.00011632 0.00016602 -0.00025221 0.00031868 -0.00035348 0.00496455 -0.00208978 0.00050568 -0.00051672 0.00064436 -0.00072249 0.00121412 -0.00449881 0.01956735 -0.00832989 0.00203374 -0.00208072 0.00303638 -0.00479644 0.00587763 -0.00461291 0.06479545 -0.02811831 0.00683155 -0.00698218 0.00854977 -0.00910926 0.01618394 -0.06707370 0.16887142 -0.07625438 0.01881910 -0.01927967 0.02892985 -0.04784353 0.05718259 -0.02976797 0.31770996 -0.15068312 0.03703817 -0.03785375 0.04308343 -0.03572518 0.08158649 -0.47205356 0.37076038 -0.18383927 0.04660472 -0.04787432 0.08553492 -0.17573994 0.16711345 0.40220449 0.20277004 -0.00170180 -0.00704123 0.00780427 -0.05748613 0.22569883 -0.18553570 -0.95037398 0.03882615 0.36782480 -0.11200916 0.12068833 -0.08723805 -0.12994236 -0.18497111 3.93479570 0.00738435 0.50626197 -0.18498592 0.19099826 -0.44589826 1.23969912 -1.16000609 -5.97900381 0.00321435 0.22761366 -0.04539816 0.07385798 0.22407513 -1.93879496 3.04278104 4.63307768 -0.00000248 0.01550742 0.37397099 -0.78268398 1.37216394 0.66010135 -3.55031625 -2.56094402 -0.00018498 -0.00515371 0.54205977 -0.16710504 -1.67772546 1.05813790 3.20774727 1.48590377 -0.00006500 -0.00103363 0.23699505 0.80861003 0.22143959 -2.01865715 -2.38495992 -0.78754777 -0.00000129 -0.00024318 0.01773657 0.25759175 0.70511841 1.40553255 1.14546896 0.29998365 3 -58.9949 -7.5441 -0.4578 * d-type ANO's, max 6 functions can be used 11 6 560.732930 238.734218 104.773142 45.0684265 20.6137781 9.44445062 4.25252005 1.87261996 0.74603755 0.29841502 0.11936601 0.00068865 -0.00019069 0.00023435 -0.00061670 0.00151526 -0.00355242 0.00240467 -0.00072866 0.00066522 0.00117643 -0.00473504 0.02039093 0.01433129 -0.00402111 0.00471564 -0.01002897 0.02283013 -0.05178080 0.05438352 -0.01604723 0.01608428 0.00264092 -0.03494286 0.22138555 0.15304298 -0.04356888 0.04999276 -0.09423083 0.21145080 -0.33936634 0.30550848 -0.09341332 0.10215584 0.00182149 -0.13003377 2.09520411 0.38567672 -0.10869852 0.14963391 -0.45628375 1.26690250 -3.07852134 0.29219340 -0.09679023 0.14147927 0.44552409 -2.56827956 2.04709473 0.08714805 0.37268129 -1.06541591 0.86804683 2.33992505 -1.01273270 -0.00020028 0.62422320 0.35047390 -1.76389944 -1.56826608 0.50604736 0.00134169 0.15811311 0.68066714 1.28810784 0.69379834 -0.18265878 1 -3.1588 * f-type ANO's, max 4 functions can be used 4 4 1.417310 0.566924 0.226769 0.090707 0.09298547 -0.33695994 1.10050397 -0.80726497 0.68169570 -0.69024865 -0.97941384 1.31083202 0.34586395 1.03430998 0.08367240 -1.55635355 0.02206141 0.07354479 0.60777241 1.26872782 0 * g-type ANO's, max 2 functions can be used 2 2 0.708655 0.283462 0.72645609 -0.97944752 0.38743584 1.15626527 0 ************************************************************************ /Kr.ano-rcc.Roos.20s17p11d4f2g.9s8p6d4f2g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Kr Krypton atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Basic primitive: 19s16p9d from K. Faegri * * * * Augmented: 1s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 4f Optimized CASPT2 * * 2g with exponents 1.25 times f * * * * * * Contraction: State Field Method Weight * * Kr(1S, s2p6) 0.000 CASPT2 1/3 * * Kr+(2P, s2p5) 0.000 CASPT2 1/3 * * Kr(1S, s2p6) 0.010 CASPT2 1/3 * * * * Contraction range: 4s3p1d - 9s8p6d4f2g * * Results (4p active, no core correlation) * * Contraction CASPT2(Kr,1S) IP * * MB: 4s3p1d -2788.0405150059 13.614 * * DZP:5s4p2d1f -2788.2021940628 13.862 * * TZP:6s5p3d2f1g -2788.2344853813 13.985 * * QZP:7s6p4d3f2g -2788.2393471326 14.001 * * large:9s8p6d4f2g -2788.2399148438 14.003 * * Primitive: -2788.2415171768 14.003 * * Expt.(J-aver) 14.218 * * * * The Ne dimer: CASPT2 results with 4p,5p active (12/12) with * * and without counterpoise correction (CP). 8s7p5d4f2g basis set. * * No core correlation. No level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) not bound not bound 4.005 4.032 * * De(eV) 0.0203 0.0179 * * D0(eV) 0.0188 0.0165 0.0168 * * w_e(cm-1) 22.63 21.34 * ************************************************************************ Options OrbitalEnergies EndOptions 36.00 4 * s-type ANO's, max 9 functions can be used 20 9 18535881.3 2419299.99 474949.065 117392.346 34065.4401 11133.8853 3988.28076 1534.67861 624.475513 265.735250 116.709586 50.3060710 23.0360817 10.5862381 4.79811394 2.13354317 0.85731638 0.37840447 0.15238605 0.06095442 0.00013736 -0.00004453 0.00001793 -0.00000578 0.00000663 -0.00000844 0.00000958 -0.00001512 0.00003373 0.00044322 -0.00014384 0.00005792 -0.00001867 0.00002143 -0.00002722 0.00003061 -0.00004856 0.00011109 0.00129538 -0.00042121 0.00016967 -0.00005468 0.00006264 -0.00008016 0.00009209 -0.00014435 0.00031045 0.00345914 -0.00112887 0.00045493 -0.00014661 0.00016882 -0.00021250 0.00023279 -0.00037495 0.00092253 0.00898163 -0.00295171 0.00119068 -0.00038380 0.00043756 -0.00056887 0.00068208 -0.00104492 0.00195991 0.02327007 -0.00774670 0.00313003 -0.00100915 0.00117058 -0.00144027 0.00146781 -0.00246684 0.00725118 0.05985470 -0.02047329 0.00830199 -0.00267821 0.00302672 -0.00404981 0.00521787 -0.00771077 0.01096101 0.14413417 -0.05218611 0.02132346 -0.00688702 0.00807822 -0.00962681 0.00873340 -0.01581937 0.05909808 0.28768610 -0.11830995 0.04918805 -0.01593064 0.01777862 -0.02488538 0.03535895 -0.05010889 0.04269883 0.38250957 -0.20474040 0.08843477 -0.02881301 0.03483793 -0.03839009 0.02342254 -0.05707878 0.36219079 0.22741211 -0.16380109 0.07566170 -0.02494000 0.02442384 -0.04815282 0.10950351 -0.12247469 -0.34814555 0.02710538 0.27585452 -0.15785377 0.05383065 -0.05180714 0.11783560 -0.29551612 0.36514561 0.53306854 0.00059423 0.65036142 -0.53335726 0.19293881 -0.26201686 0.23683405 0.09239503 0.21416092 -4.59929970 -0.00055229 0.25194492 -0.21458718 0.08021547 -0.01461180 0.25184830 -1.10275797 0.84819959 10.00650686 0.00038068 0.01030950 0.69680164 -0.33357700 0.29766494 -1.09454480 3.43880916 -4.90917672 -11.13952507 -0.00027172 0.00282106 0.59305747 -0.52013209 1.09074252 -0.58029530 -3.68386227 8.00911336 8.21726328 0.00015153 -0.00092500 0.03229316 0.21308432 -1.82959291 4.02469431 0.97305907 -8.84080141 -5.26114625 -0.00008403 0.00042836 0.00599153 0.78083095 -0.37534665 -4.49417687 2.22391277 7.69755892 3.26041867 0.00003580 -0.00019917 -0.00247783 0.29512742 1.34873929 1.51450354 -3.71559753 -4.85419320 -1.54428609 -0.00000981 0.00005194 0.00082638 -0.00091488 0.03109198 0.44925922 2.24601349 1.89307184 0.48808611 4 -529.2612 -72.0393 -11.2187 -1.1872 * p-type ANO's, max 8 functions can be used 17 8 178109.355 27138.0375 6512.31745 2033.62917 749.824546 308.463093 137.031449 64.1140407 31.1070382 15.3662356 7.39125408 3.53069722 1.67810819 0.68339165 0.27646656 0.10554069 0.04221628 0.00004501 -0.00001839 0.00000511 -0.00000590 0.00000808 -0.00001275 0.00001351 -0.00002159 0.00023393 -0.00009566 0.00002652 -0.00003040 0.00003824 -0.00006039 0.00009332 -0.00014750 0.00111776 -0.00045851 0.00012764 -0.00014834 0.00021876 -0.00034605 0.00023615 -0.00038561 0.00495822 -0.00204115 0.00056553 -0.00064484 0.00075480 -0.00119220 0.00237353 -0.00374267 0.01954579 -0.00813795 0.00227218 -0.00265119 0.00405692 -0.00644484 0.00337205 -0.00567656 0.06492705 -0.02757823 0.00766731 -0.00872823 0.00986392 -0.01567059 0.03511928 -0.05574852 0.16991062 -0.07516036 0.02118234 -0.02488419 0.03978938 -0.06400890 0.02529089 -0.04673872 0.32066325 -0.14930628 0.04194054 -0.04733652 0.04623327 -0.07440015 0.24223330 -0.38197800 0.37374539 -0.18163304 0.05240796 -0.06357714 0.13066106 -0.20610828 -0.15716747 0.26558171 0.20161236 0.00406032 -0.00901693 0.01826278 -0.13264352 0.25815469 0.45243156 -0.55621334 0.03367631 0.37739290 -0.12911522 0.14927540 -0.02066419 0.05245731 -1.95936928 3.14709261 0.00127287 0.50584545 -0.20866206 0.26965501 -0.81022741 1.49088973 2.39692645 -5.49348407 0.00045057 0.21368732 -0.03655611 0.02761327 0.93928912 -3.41871240 -0.87205160 5.00386822 -0.00007101 0.01655662 0.40707196 -1.07066763 0.87364011 3.28362377 -0.83217599 -3.46722017 0.00001504 0.00014562 0.54820665 0.22168691 -2.03792350 -1.86370780 1.86685414 2.57693902 -0.00001554 0.00046583 0.20193831 0.81327070 1.21126268 0.23021247 -2.34780732 -1.94436558 0.00000384 -0.00007312 0.00109589 0.03621731 0.12706562 0.48618746 1.61443841 1.05210887 3 -63.5160 -8.4118 -0.5232 * d-type ANO's, max 6 functions can be used 11 6 624.475513 265.735250 116.709586 50.3060710 23.0360817 10.5862381 4.79811394 2.13354317 0.85731638 0.34292655 0.13717062 0.00065409 -0.00019223 0.00029142 -0.00087133 0.00132007 -0.00501563 0.00228074 -0.00075111 0.00041452 0.00245958 -0.00467952 0.02054961 0.01363870 -0.00407586 0.00552548 -0.01351085 0.01919130 -0.08403553 0.05240082 -0.01665401 0.01388269 0.01594923 -0.03968352 0.17820071 0.14977465 -0.04540750 0.05803167 -0.12475438 0.17573462 -0.63211634 0.30385543 -0.10098410 0.09656733 0.06773334 -0.12142060 2.57442160 0.38817019 -0.11828112 0.20715847 -0.69749573 1.22467610 -3.41046892 0.29298267 -0.11102540 0.09598273 0.96532568 -2.50790551 2.21417335 0.08403067 0.44393620 -1.23433236 0.19873030 2.44305278 -1.08128285 0.00035233 0.61222968 0.76188779 -1.32862362 -1.84539146 0.53742548 0.00166675 0.09586560 0.41285439 1.24423413 0.95069111 -0.19736407 1 -3.7478 * f-type ANO's, max 4 functions can be used 4 4 1.688892 0.675557 0.270223 0.108089 0.10118776 -0.45857507 1.22870025 -0.50472160 0.75910988 -0.53285189 -1.37826410 0.92678108 0.25071454 1.11895988 0.67945808 -1.35724454 0.00440698 -0.09919791 0.22477642 1.38729499 0 * g-type ANO's, max 2 functions can be used 2 2 0.844446 0.337778 0.77824622 -0.93882197 0.32448268 1.17548495 0 ************************************************************************* /Rb.ano-rcc.Roos.23s19p11d4f2g.10s10p5d4f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Rb Rubidium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5s or 5p orbitals. 4p correlated in CASPT2 * * Basic primitive: Knut Faegri 21s17p10d3f * * * * Augmented: 2s with exponents, remove 4 add 6, 0.4 scale factor * * 2p with exponents, remove 3 add 5, 0.4 scale factor * * 1d with exponents, remove 2 add 3, 0.4 scale factor * * 4f with exponents 4/3 times 3d * * 2g with exponent 1.25 times f (added 081118) * * * * Contraction: State Field Method Weight * * Rb(2S) 0.000 CASPT2 1.000 * * Rb(2P) 0.000 CASPT2 1.000 * * Rb+ 0.000 CASPT2 1.000 * * Rb2 0.000 CASPT2 3.000 * * * * Contraction range: 5s4p1d - 10s10p5d4f2g * * Results(eV) * * Contraction CASPT2(Rb,2S) IP 2P * * MB:5s4p1d -2978.8814776780 3.805 1.362 * * DZ:6s5p2d -2978.9945732072 4.032 1.542 * * DZP:6s5p3d1f -2979.0152281973 4.069 1.540 * * TZP:7s6p4d2f -2979.0246387826 4.112 1.568 * * QZP:8s7p5d3f -2979.0275356426 4.126 1.575 * * Primitive: -2979.0288030526 4.129 1.577 * * Expt. 4.176 1.579 * * * * The Rb dimer:CASSCF/CASPT2 results with 4s,4p active (2el/8 orb) * * with and without counterpoise correction (CP). * * Contraction: 10s9p5d3f * * 4p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 4.478 4.481 4.212 4.218 4.21 * * D0(ev) 0.397 0.397 0.437 0.435 0.49 * * dG(1/2)(cm-1) 51.7 51.7 57.3 57.3 58 * ************************************************************************ Options OrbitalEnergies EndOptions 37.00 4 * s-type ANO's, max 10 functions can be used 23 10 18260912.1 2377412.40 465676.319 114847.840 33253.5014 10843.4280 3874.10647 1485.96035 602.221929 254.960864 111.053223 47.5257821 21.6616476 9.88167002 4.43503659 1.95393212 0.77168678 0.30867471 0.12346988 0.04938795 0.01975518 0.00790207 0.00316082 0.00015121 -0.00004924 0.00001999 -0.00000680 0.00000141 -0.00000497 0.00000602 -0.00000949 0.00000803 -0.00000923 0.00048810 -0.00015911 0.00006462 -0.00002199 0.00000457 -0.00001606 0.00001944 -0.00003041 0.00002568 -0.00002963 0.00142686 -0.00046604 0.00018934 -0.00006444 0.00001338 -0.00004704 0.00005716 -0.00009096 0.00007702 -0.00008847 0.00381284 -0.00125052 0.00050826 -0.00017294 0.00003590 -0.00012636 0.00015232 -0.00023325 0.00019580 -0.00022836 0.00991017 -0.00327312 0.00133189 -0.00045354 0.00009417 -0.00033094 0.00040478 -0.00066770 0.00056728 -0.00064890 0.02569371 -0.00861264 0.00351015 -0.00119435 0.00024772 -0.00087460 0.00104168 -0.00150668 0.00123991 -0.00149553 0.06600772 -0.02275311 0.00931277 -0.00317586 0.00065915 -0.00231741 0.00286462 -0.00502880 0.00427415 -0.00491195 0.15767922 -0.05793625 0.02390119 -0.00814320 0.00168527 -0.00599526 0.00699515 -0.00926509 0.00720808 -0.00958046 0.30713346 -0.12933878 0.05443238 -0.01866212 0.00386353 -0.01367198 0.01708441 -0.03291539 0.02736455 -0.03312573 0.38289839 -0.21527471 0.09436540 -0.03240786 0.00666517 -0.02427341 0.02671689 -0.02604556 0.01499063 -0.03229696 0.19608982 -0.13298182 0.06276175 -0.02219225 0.00462472 -0.01583056 0.02440495 -0.08473199 0.07640055 -0.08166216 0.01505719 0.37132500 -0.22424651 0.08233512 -0.01716699 0.05952091 -0.08644522 0.27318163 -0.24436755 0.28492444 0.00187471 0.63256792 -0.56281482 0.21603135 -0.04512783 0.17000148 -0.17038433 -0.04246954 0.09866585 -0.00399898 -0.00135745 0.17878956 -0.06118741 0.02620116 -0.00611293 0.00252719 -0.08555106 0.87978540 -0.88705656 0.88664031 0.00079584 0.00586256 0.80897556 -0.45819052 0.10266187 -0.31885315 0.61187184 -2.98000395 3.25377583 -4.00151360 -0.00047917 0.00077093 0.44647662 -0.47836754 0.10862741 -0.70510966 0.59568086 2.80837512 -4.76837132 6.45075351 0.00025792 0.00005870 0.00120870 0.56684286 -0.14991362 1.74252414 -2.65106257 0.51927459 4.40710125 -7.09258548 -0.00013081 0.00012473 0.01214421 0.73223333 -0.27648124 -0.38213868 2.14553226 -4.03878669 -2.99255753 7.27142925 0.00009570 0.00011157 -0.00555073 0.05856722 -0.21176248 -0.63838911 0.73592798 5.31579973 0.47140352 -7.12624650 -0.00006712 -0.00016130 0.00301344 0.00784663 0.50249996 -0.82955461 -2.31327472 -3.74873572 2.52450998 6.44010770 0.00000992 -0.00018474 -0.00315106 -0.01395715 0.70822377 0.79455121 0.93461498 1.22797684 -4.01560652 -4.81357072 -0.00001914 -0.00002244 0.00114377 0.00475163 0.02626930 0.33530864 0.49029311 0.02804115 2.52994243 2.18976823 0.00000407 0.00000166 -0.00029003 -0.00119379 0.00496367 -0.03810959 -0.05164169 0.06722324 -0.20510565 -0.15339245 5 -561.6636 -77.4562 -12.5534 -1.5657 -0.1403 * p-type ANO's, max 10 functions can be used 19 10 223855.224 33753.9482 7967.12130 2451.16296 894.143001 365.104910 161.372156 75.3106062 36.4961225 18.0615423 8.71901922 4.19309544 2.01046624 0.83548842 0.33419536 0.13367814 0.05347125 0.02138850 0.00855540 0.00004060 -0.00001680 0.00000502 -0.00000085 0.00000634 -0.00000461 0.00000907 -0.00001128 0.00000749 -0.00002357 0.00020509 -0.00008492 0.00002535 -0.00000427 0.00003182 -0.00002244 0.00004072 -0.00005183 0.00004329 -0.00015923 0.00096014 -0.00039883 0.00011929 -0.00002011 0.00015177 -0.00011380 0.00023980 -0.00029356 0.00015389 -0.00037857 0.00421551 -0.00175626 0.00052450 -0.00008828 0.00065467 -0.00044893 0.00075136 -0.00097917 0.00099275 -0.00401949 0.01667517 -0.00702305 0.00210547 -0.00035513 0.00269169 -0.00205345 0.00449018 -0.00546683 0.00250514 -0.00504288 0.05631488 -0.02414118 0.00723644 -0.00121813 0.00902838 -0.00612064 0.00986307 -0.01310427 0.01456239 -0.06162254 0.15196287 -0.06773938 0.02048086 -0.00345874 0.02643601 -0.02059255 0.04684297 -0.05742731 0.02405498 -0.04540210 0.30064979 -0.14070544 0.04268566 -0.00718793 0.05305089 -0.03455157 0.04796289 -0.06700012 0.09807150 -0.44517718 0.37888990 -0.18765678 0.05790072 -0.00980812 0.07623151 -0.06516589 0.17507110 -0.20218934 0.01039588 0.31943314 0.23265186 -0.03705756 0.00537400 -0.00072627 -0.00458026 0.02997007 -0.18333583 0.22646271 0.10049211 -0.86672073 0.04720685 0.33479816 -0.12665359 0.02167876 -0.16879646 0.08761686 0.03761186 0.05114667 -0.67215864 3.98883496 0.00147956 0.52017345 -0.22423681 0.03903368 -0.31006985 0.32034930 -1.14017600 1.39890689 0.29307014 -6.42105301 0.00075124 0.25417786 -0.08085641 0.01271987 -0.04350677 -0.20338201 1.75140315 -3.30460293 0.99195169 5.43825292 -0.00016655 0.02403914 0.41789663 -0.08552277 1.19744694 -0.88348182 -0.22804198 3.54333781 -2.00331470 -3.29653991 0.00007823 -0.00109037 0.58079376 -0.11330762 -0.41842741 1.13645130 -1.69628659 -2.74572890 2.70578716 2.11479919 -0.00004313 0.00072633 0.16889040 -0.07127717 -0.70465410 0.17072097 2.40641662 1.39832128 -3.31393708 -1.48879616 0.00002301 -0.00037436 0.00129902 0.21746781 -0.11550200 -1.40154884 -1.45524304 0.19913092 3.63056070 1.06485851 -0.00001170 0.00016856 0.00149278 0.67631655 0.26935497 0.47225654 -0.02717730 -1.19138899 -3.16303991 -0.68457788 0.00000392 -0.00006086 -0.00032705 0.23337977 0.15922974 0.51523391 0.52215992 0.90651563 1.60129854 0.28568790 3 -68.4822 -9.5788 -0.8081 * d-type ANO's, max 5 functions can be used 11 5 602.221929 254.960864 111.053223 47.5257821 21.6616476 9.88167002 4.43503659 1.77401463 0.79830658 0.35923796 0.16165708 0.00084674 -0.00027521 0.00036520 -0.00044888 0.00079078 0.00284348 -0.00086980 0.00025101 0.00034006 -0.00182700 0.01771230 -0.00572460 0.00682657 -0.00777886 0.01234808 0.06452035 -0.02009214 0.01228024 -0.00467319 -0.01255077 0.18195997 -0.05931567 0.06802887 -0.07640397 0.12637229 0.33115663 -0.10818494 0.07990672 -0.05942072 0.06876012 0.41342463 -0.14385287 0.24273659 -0.34559615 0.78713133 0.24497049 -0.01951041 -0.20984747 0.57438926 -2.64365393 0.01403488 0.53774519 -0.82767505 0.76488609 3.33021193 0.01522909 0.48139163 0.42255209 -2.06819197 -2.45017975 -0.00446273 0.08546418 0.70830009 1.52152031 0.97820516 1 -4.6402 * f-type ANO's, max 4 functions can be used 4 4 2.36535225 0.94614113 0.37845645 0.15138258 0.01093761 -0.14586037 0.35053329 -1.35672744 0.66942728 -0.90806718 0.21915541 1.51590344 0.42523167 1.02588773 -1.04473088 -1.13753241 -0.00091162 0.15443665 1.26996703 0.59017732 0 * g-type ANO's, max 2 functions can be used 2 2 1.1827 0.4731 1.0 0.0 0.0 1.0 0 ************************************************************************ /Sr.ano-rcc.Roos.23s19p12d4f2g.11s10p7d4f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Sr Strontium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5s and 5p orbitals. 4p correlated in CASPT2 * * Basic primitive: 20s16p9d - from Knut Faegri * * Augmented: 3s with exponent 0.40x lowest exponent * * 3p with exponent 0.40x lowest exponent * * 3d three diffuse first CASPT2 optimized * * 4f (4/3) times basic 3d * * 2g with exponent 1.25 times f (added 081118) * * * * * * Contraction: State Field Method Weight * * Sr(1S,s2) 0.000 CASPT2 1/6 * * Sr(3P,sp) 0.000 CASPT2 1/6 * * Sr+(2S,s) 0.000 CASPT2 1/6 * * Sr2 0.000 CASPT2 1/2 * * * * Contraction range: 5s4p1d - 11s10p7d4f2g * * Results(eV) * * Contraction CASPT2(Sr,1S) IP 3P * * * * MB: 5s4p1d -7.0602037258 5.34 1.59 * * DZP:6s5p2d -7.2035046037 5.54 1.83 * * TZP:7s6p3d1f -7.2646147495 5.43 1.81 * * QZP:8s7p4d2f -7.2773372264 5.57 1.82 * * Primitive: -7.2820468027 5.58 1.80 * * Expt. 5.69 1.82 * * * * The Sr dimer: CASPT2 results with 5s,5p,6s,6p active (2el/16 orb) * * with and without counterpoise correction (CP). * * Contraction: 11s10p7d4f * * 4p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 4.859 4.861 4.765 4.772 4.45 * * De(eV) 0.095 0.095 0.113 0.111 0.13 * * D0(eV) 0.093 0.092 0.111 0.109 * * dG(1/2)(cm-1) 35.61 35.56 35.58 35.40 * * Sr Polarizabilty 210.24 186.25 * * Comment: the primitive basis set gives Re=4.935 A, De=0.0976 eV. * * with only 5s,5p active! * ************************************************************************ Options OrbitalEnergies EndOptions 38.00 4 * s-type ANO's, max 11 functions can be used 23 11 19676516.7 2598295.25 512056.650 126561.685 36664.2184 11954.4920 4270.63915 1638.31360 664.227506 281.460282 122.976889 52.9164626 24.2030492 11.1087388 5.03492198 2.24898181 0.91202465 0.35950544 0.16177744 0.07279984 0.03275992 0.01474196 0.00663388 0.00015490 -0.00005023 0.00002246 -0.00000507 0.00000190 -0.00000315 0.00000754 -0.00000929 0.00000831 -0.00001288 0.00000336 0.00049208 -0.00015972 0.00007144 -0.00001613 0.00000603 -0.00001002 0.00002397 -0.00002936 0.00002612 -0.00004076 0.00001132 0.00143031 -0.00046520 0.00020813 -0.00004701 0.00001759 -0.00002918 0.00006994 -0.00008689 0.00007831 -0.00012024 0.00002905 0.00379369 -0.00123883 0.00055450 -0.00012526 0.00004685 -0.00007773 0.00018585 -0.00022363 0.00019601 -0.00031177 0.00010253 0.00977259 -0.00321426 0.00144044 -0.00032557 0.00012179 -0.00020197 0.00048562 -0.00062051 0.00057508 -0.00085476 0.00015029 0.02507152 -0.00836347 0.00375420 -0.00084892 0.00031732 -0.00052595 0.00125522 -0.00143769 0.00120857 -0.00202639 0.00096218 0.06382030 -0.02189008 0.00986838 -0.00223548 0.00083612 -0.00138294 0.00335123 -0.00449471 0.00438155 -0.00616095 0.00048161 0.15204714 -0.05540483 0.02517702 -0.00571743 0.00213407 -0.00352161 0.00841770 -0.00886645 0.00701378 -0.01278293 0.00974648 0.29876364 -0.12419673 0.05756002 -0.01316096 0.00491580 -0.00805539 0.01990983 -0.02842801 0.03006931 -0.03905596 0.00057188 0.38304575 -0.20968138 0.10115855 -0.02336886 0.00869168 -0.01415111 0.03412384 -0.02755386 0.01707682 -0.04375984 0.07855878 0.20938645 -0.14507025 0.07520670 -0.01770502 0.00664758 -0.01073127 0.02871863 -0.06932480 0.09382548 -0.09008725 -0.09012167 0.01960861 0.32829592 -0.21610452 0.05337427 -0.02009091 0.03232954 -0.08710486 0.20531567 -0.28263670 0.29657384 0.18584613 0.00108878 0.62788190 -0.60101938 0.15759762 -0.05911853 0.09929295 -0.23327154 0.04771158 0.15459528 0.11880627 -0.98630437 -0.00117823 0.20382873 -0.13619211 0.03829278 -0.01489149 0.02163077 -0.07806507 0.65647331 -1.09539405 0.90169010 1.84798198 0.00189286 0.02976793 0.84058130 -0.33935268 0.12592828 -0.21269680 0.61260821 -2.24627465 3.56399496 -4.69358573 -1.67745868 0.00069294 0.02088721 0.57115136 -0.48292156 0.16418759 -0.31196749 0.92083215 1.45672946 -4.65351176 7.83930180 0.76193684 -0.00057627 -0.01142648 -0.07343294 0.57169025 -0.20070858 0.55988891 -2.96032203 2.17278846 3.16136493 -8.82002903 0.14476486 -0.00132608 -0.01526407 -0.09851521 0.79017978 -0.41516106 0.58018248 1.56964014 -6.12350364 -0.12225034 10.27596997 -1.25073078 0.00013202 0.00001871 -0.00679091 -0.02101527 -0.14599092 -0.25783189 1.96502053 7.02162182 -4.07254070 -11.33480613 3.01958685 -0.00010735 -0.00068795 -0.00162036 0.06654425 0.51368787 -1.96451690 -2.66966950 -3.65008982 7.62779649 9.98877481 -5.38313680 0.00023687 0.00139823 0.00282792 -0.04501093 0.67943985 1.14578204 0.49379176 -0.06170958 -7.73172271 -6.78054166 7.60416083 -0.00003347 -0.00022041 -0.00055308 0.01839638 0.06598154 0.63530985 0.57149365 0.78203297 3.98979914 2.80941663 -7.61238035 0.00001405 0.00008910 0.00021324 -0.00518057 0.00371276 -0.03220328 -0.01328007 0.06242252 -0.46581354 -0.31638505 3.79456616 5 -595.1060 -83.0943 -13.9520 -1.9479 -0.1810 * p-type ANO's, max 10 functions can be used 19 10 265081.882 39690.2541 9255.02676 2814.46701 1017.81651 413.048504 181.758071 84.5964307 40.9231194 20.2471339 9.79934946 4.73521834 2.28566816 0.96998501 0.43649325 0.19642196 0.08838988 0.03977544 0.01789894 0.00003871 -0.00001620 0.00000523 -0.00000145 0.00000479 -0.00000581 0.00000857 -0.00001062 0.00001019 -0.00002676 0.00019148 -0.00008019 0.00002585 -0.00000715 0.00002357 -0.00002820 0.00003947 -0.00004785 0.00005132 -0.00016381 0.00088283 -0.00037085 0.00012006 -0.00003326 0.00011071 -0.00013604 0.00021107 -0.00026689 0.00023071 -0.00047002 0.00384213 -0.00161845 0.00052138 -0.00014411 0.00047308 -0.00055911 0.00074158 -0.00087693 0.00105278 -0.00391499 0.01520683 -0.00647337 0.00210235 -0.00058289 0.00194687 -0.00241352 0.00386080 -0.00495004 0.00404827 -0.00690891 0.05184390 -0.02243946 0.00725117 -0.00200431 0.00657645 -0.00774042 0.01003116 -0.01177898 0.01502492 -0.06026206 0.14242663 -0.06403648 0.02098867 -0.00582751 0.01959434 -0.02458694 0.04068840 -0.05333748 0.04266888 -0.07290368 0.28944699 -0.13651081 0.04458192 -0.01232657 0.04034074 -0.04687573 0.05643977 -0.06369561 0.09577258 -0.43800817 0.38028886 -0.19060573 0.06410778 -0.01788231 0.06079638 -0.07906988 0.14789684 -0.19900778 0.10940347 0.19778980 0.24932927 -0.05765075 0.01220982 -0.00302760 0.00451806 0.01139789 -0.10652150 0.19899782 -0.04666627 -0.54715339 0.05568816 0.31232271 -0.12666725 0.03564738 -0.12371391 0.14063507 -0.08686636 0.04963993 -0.47136413 3.69899455 0.00176425 0.52606859 -0.25116917 0.07289957 -0.25003333 0.35227836 -0.87314853 1.37871814 -0.50068234 -6.53392425 0.00093749 0.27271771 -0.09076226 0.02415400 -0.06416404 -0.08260740 1.23464810 -3.14023839 2.62145864 6.07458647 -0.00028994 0.02948165 0.40054997 -0.14034276 0.87795259 -1.30741283 0.67163111 3.15724945 -4.53230013 -4.41571845 0.00015667 -0.00103645 0.54904136 -0.20600769 0.02937474 1.06417147 -2.78961351 -1.59392044 5.89097588 3.34759698 -0.00010781 0.00149116 0.20479857 -0.10370339 -0.71684595 0.86255541 2.84003892 -0.86927615 -6.27565090 -2.37651036 0.00006153 -0.00062969 0.01025398 0.40506070 -0.54107361 -1.48455136 -0.80008599 2.83566912 5.61698814 1.56345986 -0.00003709 0.00035556 0.00338170 0.58309555 0.44234820 0.00651263 -1.06002990 -3.07463628 -3.86736187 -0.85741643 0.00000901 -0.00008503 -0.00068706 0.17704032 0.44277644 0.82220408 0.99925617 1.51948419 1.52125824 0.28784676 3 -73.6493 -10.8033 -1.0949 * d-type ANO's, max 7 functions can be used 12 7 664.227506 281.460282 122.976889 52.9164626 24.2030492 11.1087388 5.03492198 2.01396879 0.80558751 0.3056750 0.11598641 0.04401029 0.00081529 -0.00028182 0.00015394 -0.00039152 0.00064244 -0.00072882 0.00453989 0.00267822 -0.00081038 0.00022735 0.00018206 -0.00139719 0.00173304 -0.01797861 0.01688097 -0.00575921 0.00297486 -0.00694800 0.01045688 -0.01132897 0.07526102 0.06131010 -0.01938480 0.00715953 -0.00631651 -0.00673026 0.01155526 -0.14591418 0.17705873 -0.06066109 0.03040083 -0.06779193 0.09809981 -0.11226527 0.52172605 0.32462699 -0.10744802 0.04285851 -0.04794245 -0.00851276 -0.05262727 -2.32749696 0.41939343 -0.15767616 0.09855306 -0.27629878 0.49211887 -0.69884596 3.02560480 0.24978576 0.01055511 -0.05087868 0.33309535 -0.96125603 2.00402766 -1.95723305 0.01940093 0.68557028 -0.44720728 0.69605104 0.21326784 -2.29426075 1.06350625 0.00659583 0.38386836 0.14851070 -1.07364796 0.96766476 1.93265691 -0.56557534 -0.00310627 0.00892093 0.55259423 -0.03371041 -1.63933932 -1.37625189 0.29104971 0.00143069 0.02574800 0.45316880 0.70531727 1.10299268 0.62496480 -0.10709831 1 -5.5864 * f-type ANO's, max 4 functions can be used 4 4 1.07411667 0.40756656 0.15464854 0.05868038 0.69573244 -0.63739912 0.78857768 -0.52733784 0.40725372 0.46496887 -1.10402652 1.19153432 0.00690161 0.46944695 0.28552154 -1.64885708 0.02277433 0.33939775 0.64021862 1.12457631 0 * g-type ANO's, max 2 functions can be used 2 2 1.3426 0.5095 1.0 0.0 0.0 1.0 0 ************************************************************************ /Y.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d5f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Y Yttrium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4d,,5s,5p (3/9). CASPT2 Correlation of 4s,4p * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, remove 2 add 3, 0.4 scale factor * * 2p, remove 2 add 4, 0.4 scale factor * * 2d, remove 2 add 4, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Y 2D(d1s2) 0.000 CASPT2 1/5 * * Y 4F(d2s1) 0.000 CASPT2 1/5 * * Y 2P(s2p1) 0.000 CASPT2 1/5 * * Y+ 1S(d0s2) 0.000 CASPT2 1/5 * * Y 2D(d1s2) 0.010 CASPT2 1/5 * * * * Contraction range: 5s4p2d - 10s9p8d5f4g2h * * Results(eV) * * Contraction CASPT2(Y,2D) 4F(d2s1) 2P(s2p1) Y+ 1S(d0s2) * * MB: 5s4p2d -3382.66536158 1.893 1.040 6.156 * * DZP:6s5p3d1f -3382.81748419 1.377 1.198 5.955 * * TZP:7s6p4d2f1g -3382.88638774 1.301 1.322 6.127 * * QZP:8s7p5d3f2g -3382.90352845 1.286 1.345 6.150 * * large:10s9p8d5f4g -3382.91185602 1.286 1.346 6.149 * * Primitive: -3382.91216329 1.323 1.347 6.151 * * Expt.(J-averaged) 1.359 1.334 6.178 * ************************************************************************ Options OrbitalEnergies EndOptions 39.00 5 * s-type ANO's, max 10 functions can be used 21 10 19108811.4 2510186.68 492939.896 121505.942 35120.8980 11429.0775 4075.24527 1559.75902 630.322104 265.881713 115.186691 49.3824435 22.4627663 10.2613940 4.64002651 2.05880246 0.76454154 0.28919913 0.11567965 0.04627186 0.01850874 0.00017190 -0.00005645 0.00002333 -0.00000858 0.00000239 -0.00000393 0.00000961 -0.00001004 0.00001498 -0.00003420 0.00054769 -0.00018006 0.00007445 -0.00002737 0.00000763 -0.00001253 0.00003056 -0.00003183 0.00004770 -0.00011103 0.00159343 -0.00052495 0.00021711 -0.00007986 0.00002226 -0.00003662 0.00008979 -0.00009427 0.00013984 -0.00031075 0.00423279 -0.00140094 0.00057966 -0.00021305 0.00005938 -0.00009734 0.00023592 -0.00024339 0.00036926 -0.00090743 0.01092348 -0.00364167 0.00150879 -0.00055565 0.00015494 -0.00025563 0.00063382 -0.00067643 0.00098354 -0.00197124 0.02805604 -0.00950787 0.00394562 -0.00144904 0.00040378 -0.00065885 0.00157031 -0.00157799 0.00247596 -0.00695178 0.07128984 -0.02487045 0.01037058 -0.00382987 0.00106847 -0.00177344 0.00448750 -0.00493078 0.00692774 -0.01119356 0.16803288 -0.06280451 0.02640537 -0.00969966 0.00270243 -0.00438060 0.01018227 -0.00981768 0.01628469 -0.05477003 0.32027597 -0.13808909 0.05935371 -0.02209518 0.00617244 -0.01034890 0.02705439 -0.03107031 0.04166014 -0.04427272 0.37961489 -0.22187401 0.09953313 -0.03674932 0.01024024 -0.01629079 0.03504569 -0.02919206 0.05934866 -0.30564593 0.17391591 -0.10517006 0.05090339 -0.02029857 0.00574510 -0.01097270 0.04008109 -0.06259093 0.05184555 0.35076795 0.00899087 0.43613591 -0.27889565 0.11372618 -0.03222039 0.05792752 -0.18326631 0.26074148 -0.30089875 -0.34653303 0.00251293 0.60492212 -0.57630781 0.23756376 -0.06706458 0.10204633 -0.16646338 0.03429031 -0.33169322 3.83689835 -0.00171676 0.13608532 0.05699678 -0.01353909 0.00273687 0.01279592 -0.20491867 0.50204963 -0.03665881 -9.17340850 0.00096560 0.00574844 0.85888202 -0.61163704 0.18894838 -0.37928985 1.48303546 -2.58542216 3.27739514 10.57161259 -0.00050833 -0.00061139 0.34657854 -0.36357677 0.11671263 -0.11016068 -0.72249576 3.19558374 -6.00853473 -7.41803933 0.00023824 0.00045171 -0.00390517 0.91568129 -0.37722520 0.86732940 -2.09699547 -1.13407725 6.62861525 4.18625605 -0.00013727 -0.00037199 0.00718040 0.47845817 -0.43166695 0.17121395 3.14387320 -1.99907387 -6.71317918 -2.76536376 0.00008077 0.00021724 -0.00397421 -0.04656138 0.34542348 -1.45327774 -1.08086890 4.54283774 5.82236589 1.79857266 -0.00003847 -0.00010712 0.00192115 0.02884415 0.76810803 -0.06773415 -1.18247814 -4.48365605 -3.74833383 -0.94204822 0.00001124 0.00003053 -0.00055593 -0.00639469 0.18142188 1.13623055 1.10982348 2.01778223 1.34683851 0.29479541 5 -629.4988 -88.8509 -15.3098 -2.2382 -0.2016 * p-type ANO's, max 9 functions can be used 18 9 305335.592 45467.8829 10495.8331 3159.69326 1133.86575 457.573775 200.528030 93.0833984 44.9458171 22.2198162 10.7706273 5.22312257 2.53657455 1.09392227 0.43756890 0.17502756 0.07001103 0.02800441 0.00003782 -0.00001601 0.00000539 -0.00000147 0.00000347 -0.00000616 0.00000915 -0.00001310 0.00002365 0.00018388 -0.00007790 0.00002623 -0.00000716 0.00001685 -0.00002936 0.00003958 -0.00006062 0.00015293 0.00083691 -0.00035565 0.00011964 -0.00003283 0.00007731 -0.00014018 0.00022800 -0.00030807 0.00034587 0.00361346 -0.00153983 0.00051923 -0.00014142 0.00033285 -0.00056885 0.00068488 -0.00113657 0.00379443 0.01429211 -0.00615280 0.00207295 -0.00056986 0.00134274 -0.00246800 0.00424809 -0.00557855 0.00414249 0.04904074 -0.02145510 0.00726603 -0.00197740 0.00465706 -0.00789068 0.00896229 -0.01565347 0.05948470 0.13641006 -0.06194341 0.02103397 -0.00579826 0.01370357 -0.02547861 0.04610181 -0.06007875 0.03418012 0.28228911 -0.13443777 0.04618021 -0.01251776 0.02937196 -0.04924862 0.04722263 -0.09513641 0.47392852 0.38082278 -0.19303704 0.06669466 -0.01854241 0.04352125 -0.08711875 0.19252995 -0.21405540 -0.33242731 0.25982564 -0.07027555 0.01978359 -0.00464038 0.01103683 0.00282628 -0.17342129 0.16477982 1.01511304 0.06137259 0.30032804 -0.13364611 0.03615030 -0.09214174 0.13848342 0.07220961 0.25201482 -4.36349176 0.00202432 0.53052777 -0.25555863 0.07556867 -0.17395827 0.39721419 -1.31084650 1.42871405 6.91059594 0.00098854 0.28245483 -0.12205571 0.02873784 -0.09437219 -0.00298700 1.89264371 -3.84783974 -5.86549875 -0.00027075 0.03008013 0.47579863 -0.15515240 0.65949633 -1.45530180 -0.16908372 4.38409350 3.43253602 0.00011770 -0.00116050 0.60012806 -0.26354214 0.04416313 1.23906405 -1.94204798 -3.81310292 -1.94290798 -0.00006278 0.00063937 0.10416621 0.10595698 -0.57413446 0.60721580 2.91069092 2.95369341 1.14263325 0.00002992 -0.00030159 0.00856436 0.54447328 -0.78092142 -1.69561731 -2.33445111 -1.79789415 -0.59242920 -0.00000921 0.00008945 -0.00166291 0.49492386 1.15526592 1.07277492 0.95669657 0.64686528 0.19704714 3 -78.9155 -11.9849 -1.3066 * d-type ANO's, max 8 functions can be used 13 8 630.322104 265.881713 115.186691 49.3824435 22.4627663 10.2613940 4.64002651 2.05880246 0.76454154 0.30581661 0.12232665 0.04893066 0.01957226 0.00100873 -0.00020980 0.00036635 -0.00036075 0.00070299 -0.00041040 0.00102782 -0.00231353 0.00371268 -0.00069786 0.00078841 0.00007542 -0.00093460 -0.00056407 -0.00412313 0.01387515 0.02122494 -0.00438048 0.00730053 -0.00650476 0.01198215 -0.00745955 0.01639643 -0.03354904 0.07864398 -0.01540298 0.02003909 -0.00646921 0.00088559 -0.01634657 -0.03652183 0.15697458 0.20704016 -0.04319839 0.07116371 -0.06542794 0.12037582 -0.09303652 0.07113379 -0.07859990 0.36471578 -0.06922013 0.09245561 -0.03589564 0.00955489 -0.16161979 -0.49873515 1.61866519 0.38316094 -0.07748970 0.18478449 -0.26492021 0.55987822 -0.41283448 0.47260407 -2.97497981 0.18900263 0.05354403 -0.17220999 0.35362316 -1.17263703 1.57347769 0.24355482 2.31519135 0.02397156 0.29588566 -0.71789910 0.61325630 0.35097996 -1.95946352 -0.93814863 -1.44460146 -0.00254834 0.38296966 -0.01201617 -0.88132812 0.91573672 1.67735330 1.57838500 1.13056413 0.00135453 0.36983491 0.40560947 -0.20529162 -1.30155309 -0.76033739 -2.12495338 -0.86806034 -0.00061151 0.17788588 0.35680811 0.63880938 0.47015106 -0.32049565 2.21533836 0.61003074 0.00021065 0.01874572 0.06643768 0.26928113 0.38387555 0.66730190 -1.37175272 -0.29551701 2 -6.4822 -0.2358 * f-type ANO's, max 5 functions can be used 6 5 5.957762 2.383105 0.953242 0.381296 0.152518 0.061007 0.01099493 -0.04419268 0.13620380 -0.30231242 0.25281545 -0.10249501 0.18460404 -0.52056521 1.19876654 -1.14555879 -0.54167849 0.63873062 -0.32798874 -0.99293231 1.58331903 -0.36723296 -0.29873576 1.05628300 0.08662422 -1.75234311 -0.20814370 -0.49515149 -0.39769162 0.82900230 1.63529791 -0.08477760 -0.29575737 -0.50533726 -0.87369451 -0.94560863 0 * g-type ANO's, max 4 functions can be used 4 4 3.136562 1.254624 0.501849 0.200739 0.02858773 -0.09636214 0.39380586 -1.22397423 0.70373903 -0.63599072 0.40123996 1.26042440 0.34960641 0.46924017 -1.18098144 -0.95512364 0.10775531 0.64205892 1.00752125 0.47364919 0 * h-type ANO's, max 2 functions can be used 2 2 1.5682 0.6273 0.70601173 -0.93088147 0.43168233 1.08565337 0 ************************************************************************ /Zr.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d5f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Zr Zirkonium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4d,,5s,5p (3/9). CASPT2 Correlation of 4s,4p * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, remove 2 add 3, 0.4 scale factor * * 2p, remove 2 add 4, 0.4 scale factor * * 2d, remove 2 add 4, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Zr 3F(d2s2) 0.000 CASPT2 1/4 * * Zr 5F(d3s1) 0.000 CASPT2 1/4 * * Zr+ 4F(d2s1) 0.000 CASPT2 1/4 * * Zr 3F(d2s2) 0.010 CASPT2 1/4 * * * * Contraction range: 5s4p2d - 10s9p8d5f4g2h * * Results(eV) * * Contraction CASPT2(Zr,3F) 5F(d3s1) Zr+ 1S(d2s1) Zr- 4F(d3s2)* * MB: 5s4p2d -3595.88282151 1.361 6.437 -2.263 * * DZP:6s5p3d1f -3596.06195671 0.604 6.536 -0.428 * * TZP:7s6p4d2f1g -3596.14301533 0.472 6.593 0.083 * * QZP:8s7p5d3f2g -3596.16291192 0.492 6.642 0.213 * * large:10s9p8d5f4g -3596.17083268 0.483 6.661 0.397 * * Primitive: -3596.17129385 0.484 6.663 0.410 * * Expt.(J-averaged) 0.587 6.638 0.426 * ************************************************************************ Options OrbitalEnergies EndOptions 40.00 5 * s-type ANO's, max 10 functions can be used 21 10 20176774.1 2675210.82 527283.499 130080.498 37582.1837 12217.1804 4350.64628 1662.83897 670.988269 282.642910 122.362042 52.4010462 23.8324082 10.9063434 4.95127823 2.21453206 0.84879228 0.32064112 0.10658888 0.04263555 0.01705422 0.00017849 -0.00005885 0.00002452 -0.00000926 0.00000265 -0.00000531 0.00001061 -0.00001508 0.00001117 -0.00003531 0.00056220 -0.00018560 0.00007733 -0.00002919 0.00000836 -0.00001673 0.00003334 -0.00004730 0.00003540 -0.00011327 0.00162893 -0.00053889 0.00022461 -0.00008482 0.00002429 -0.00004871 0.00009764 -0.00013926 0.00010176 -0.00031627 0.00430455 -0.00143072 0.00059661 -0.00022512 0.00006446 -0.00012877 0.00025474 -0.00035933 0.00027659 -0.00091510 0.01104087 -0.00369672 0.00154355 -0.00058349 0.00016715 -0.00033638 0.00068288 -0.00098443 0.00068501 -0.00199268 0.02815441 -0.00958311 0.00400825 -0.00151147 0.00043269 -0.00085982 0.00166821 -0.00231421 0.00192046 -0.00689587 0.07108503 -0.02490745 0.01046733 -0.00396739 0.00113712 -0.00230445 0.00478999 -0.00704422 0.00447478 -0.01123404 0.16705273 -0.06267968 0.02656293 -0.01002108 0.00286841 -0.00565660 0.01065238 -0.01440475 0.01342381 -0.05369992 0.31889272 -0.13782694 0.05970037 -0.02280688 0.00654573 -0.01342376 0.02897167 -0.04398745 0.02429930 -0.04496302 0.38015804 -0.22207797 0.10041941 -0.03810799 0.01091169 -0.02106085 0.03614677 -0.04497347 0.05956563 -0.29872690 0.17609526 -0.10683065 0.05200912 -0.02119665 0.00616192 -0.01465370 0.04576927 -0.08387082 -0.00804174 0.33242543 0.00941062 0.43523223 -0.28121709 0.11774941 -0.03429742 0.07639592 -0.20433222 0.36934365 -0.10129435 -0.31249149 0.00248261 0.60585307 -0.58274624 0.24813928 -0.07211782 0.13270633 -0.15987576 0.09967040 -0.56090892 3.79984195 -0.00173091 0.13632214 0.06009933 -0.01635027 0.00365667 0.01683989 -0.25545289 0.58335424 0.76589099 -9.24167083 0.00098832 0.00596246 0.86595979 -0.64432791 0.20609304 -0.52218503 1.74616975 -3.92082247 1.09883439 10.83923800 -0.00052499 -0.00080197 0.33978328 -0.36266609 0.12047849 -0.10298495 -1.12668543 5.98962011 -3.23154315 -7.76198413 0.00023694 0.00049744 -0.00285507 0.94366994 -0.41051300 1.23203717 -1.87192785 -4.82953031 4.17810829 4.28921854 -0.00011313 -0.00033909 0.00562512 0.45922383 -0.41772847 -0.33877705 3.45322933 2.39166744 -4.45430901 -2.46194946 0.00005937 0.00017459 -0.00267657 -0.03427667 0.54474011 -1.74606868 -2.61736209 0.17876771 5.11140326 1.62067470 -0.00003277 -0.00010036 0.00148031 0.02245350 0.69429966 1.16096713 0.64541437 -1.71263023 -5.01821950 -1.13363580 0.00001003 0.00003009 -0.00045475 -0.00652774 0.04801346 0.39706025 0.48117117 1.25931700 2.42568725 0.43906253 5 -664.8981 -94.7816 -16.6848 -2.5062 -0.2141 * p-type ANO's, max 9 functions can be used 18 9 350423.523 51929.7927 11873.9822 3539.19157 1260.22657 505.694244 220.694096 102.156770 49.2288710 24.3146397 11.8038249 5.74239783 2.80347637 1.22481722 0.48992688 0.19597075 0.07838830 0.03135532 0.00003703 -0.00001584 0.00000550 -0.00000221 0.00000594 -0.00000578 0.00000934 -0.00001266 0.00002368 0.00017708 -0.00007580 0.00002636 -0.00001056 0.00002817 -0.00002610 0.00003943 -0.00005984 0.00014781 0.00079578 -0.00034166 0.00011868 -0.00004773 0.00012940 -0.00013269 0.00022852 -0.00027887 0.00034445 0.00340784 -0.00146721 0.00051105 -0.00020448 0.00054115 -0.00047354 0.00065414 -0.00114245 0.00359734 0.01346105 -0.00585321 0.00203594 -0.00082006 0.00223767 -0.00237788 0.00426508 -0.00489948 0.00408408 0.04645349 -0.02051707 0.00717804 -0.00287142 0.00757726 -0.00644457 0.00847010 -0.01611300 0.05680399 0.13073979 -0.05988756 0.02099428 -0.00847641 0.02330995 -0.02554899 0.04736507 -0.05288454 0.03485544 0.27529506 -0.13221997 0.04693740 -0.01877350 0.04922154 -0.03908594 0.04484309 -0.10734118 0.46392240 0.38084275 -0.19492114 0.06954702 -0.02830423 0.07976329 -0.10000213 0.20867826 -0.17901377 -0.29972531 0.26979807 -0.08215996 0.02517639 -0.00925270 0.01595289 0.04207468 -0.19914795 0.07905536 0.99394371 0.06722906 0.28759830 -0.13392018 0.05514541 -0.15139185 0.05829613 0.11709519 0.43568594 -4.39479262 0.00234547 0.53428706 -0.26698016 0.11424938 -0.33642746 0.56952749 -1.50049279 1.07429976 7.06215680 0.00106316 0.29183969 -0.13326634 0.05405144 -0.10832275 -0.46540606 2.45148038 -3.48602889 -6.12088332 -0.00031060 0.03214296 0.48812667 -0.28534780 1.34138934 -0.98236724 -1.12300064 4.21852101 3.64860524 0.00012800 -0.00102850 0.59870115 -0.31530153 -0.69340169 1.78780350 -0.91836987 -3.87853068 -2.09051320 -0.00007002 0.00065051 0.10087624 0.28556105 -0.85338746 -0.94028915 2.31844772 3.25535515 1.27605011 0.00003271 -0.00029233 0.00844906 0.71421652 0.53505569 -0.75747960 -2.47108962 -2.20553812 -0.69934952 -0.00001029 0.00008770 -0.00184839 0.18259081 0.36449344 1.14858460 1.32212255 0.89948610 0.24823387 3 -84.3327 -13.1727 -1.4960 * d-type ANO's, max 8 functions can be used 13 8 670.988269 282.642910 122.362042 52.4010462 23.8324082 10.9063434 4.95127823 2.21453206 0.84879228 0.33951691 0.13580676 0.05432270 0.02172908 0.00102734 -0.00024699 0.00034355 -0.00043362 0.00074305 -0.00042018 0.00078420 -0.00005403 0.00378214 -0.00084647 0.00081877 -0.00007382 -0.00055267 -0.00282950 -0.00951129 0.01211015 0.02164521 -0.00518573 0.00693961 -0.00795959 0.01302274 -0.00973807 0.00717239 0.00925630 0.08059208 -0.01865616 0.02032554 -0.01025302 0.00743802 -0.05353816 -0.12855415 0.19028355 0.21150742 -0.05147146 0.06820478 -0.07738876 0.12969920 -0.11170980 0.02362354 0.13453284 0.36997705 -0.08314489 0.08904590 -0.04940037 0.03878757 -0.28247531 -0.78028435 0.92708082 0.38104805 -0.08587734 0.15399799 -0.31064578 0.56610101 -0.03815520 1.42956045 -2.32367351 0.17698122 0.07128239 -0.16556702 0.44428534 -1.41559285 1.26559671 -0.91614511 2.17283603 0.02047037 0.34536380 -0.62985449 0.70670377 0.85113583 -1.96215605 0.17298079 -1.63517371 -0.00154187 0.43375474 -0.03699068 -1.15275415 0.45448037 2.07818651 0.42148207 1.49235744 0.00089394 0.31753317 0.52216139 0.09462899 -1.29280777 -1.62056514 -1.09430238 -1.42510001 -0.00037789 0.09277162 0.36794725 0.64095872 0.90774055 0.60004689 1.65119816 1.30464392 0.00013006 0.00387311 0.02837246 0.05430267 0.07696167 0.28077374 -1.36539511 -0.82520909 2 -7.3888 -0.3180 * f-type ANO's, max 5 functions can be used 6 5 5.752887 2.301155 0.920462 0.368184 0.147274 0.058909 0.00537752 -0.06228637 0.17548720 -0.24677296 0.04917530 -0.13279192 0.30894859 -0.79319224 1.30347765 -0.59550549 -0.50169789 0.62583792 0.08577387 -1.54384910 1.06056547 -0.40516636 -0.43093554 0.90199796 0.99451099 -1.48033877 -0.20320902 -0.47969591 -0.70404368 -0.02716839 1.73447771 -0.04221212 -0.15705695 -0.27570003 -0.55961483 -1.25866698 0 * g-type ANO's, max 4 functions can be used 4 4 3.092882 1.237153 0.494861 0.197944 0.06065580 -0.16626619 0.56514097 -1.14568467 0.64708170 -0.67893138 0.11194933 1.32559710 0.37342278 0.55064166 -0.97203807 -1.12333780 0.14857282 0.53783413 0.98072942 0.62460117 0 * h-type ANO's, max 2 functions can be used 2 2 1.5464 0.6186 0.71901970 -0.92089578 0.41637878 1.09163505 0 ************************************************************************ /Nb.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d5f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Nb Niobium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4d,,5s,5p (3/9). CASPT2 Correlation of 4s,4p * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, remove 2 add 3, 0.4 scale factor * * 2p, remove 2 add 4, 0.4 scale factor * * 2d, remove 2 add 4, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Nb 6D(d4s1) 0.000 CASPT2 1/5 * * Nb 4F(d3s2) 0.000 CASPT2 1/5 * * Nb+ 5D(d4s0) 0.000 CASPT2 1/5 * * Nb- 5D(d4s2) 0.000 CASPT2 1/5 * * Nb 6D(d4s1) 0.010 CASPT2 1/5 * * * * Contraction range: 5s4p2d - 10s9p8d5f4g2h * * Results(eV) * * Contraction CASPT2(Nb,6D) 4F(d3s2) Nb+ 5D(d4s0) Nb- 5D(d4s2)* * MB: 5s4p2d -3816.82731345 0.023 6.269 -0.296+ * * DZP:6s5p3d1f -3817.05206445 0.335 6.718 0.485 * * TZP:7s6p4d2f1g -3817.15652489 0.366 6.829 0.631 * * QZP:8s7p5d3f2g -3817.18191452 0.332 6.829 0.656 * * large:10s9p8d5f4g -3817.19720876 0.323 6.842 0.706 * * Primitive: -3817.19773652 0.323 6.843 0.707 * * Expt.(J-averaged, not EA) 0.184 6.776 0.893 * * +Active space: 4d,5s,5p * ************************************************************************ Options OrbitalEnergies EndOptions 41.00 5 * s-type ANO's, max 10 functions can be used 21 10 21181099.6 2841051.92 562837.435 139100.473 40196.9078 13059.7843 4646.38738 1773.88491 714.904870 300.783461 130.155285 55.6894104 25.3288149 11.6108648 5.28949802 2.38039492 0.94208917 0.35930939 0.14372375 0.05748950 0.02299580 0.00018576 -0.00006150 0.00002581 -0.00000993 0.00000260 -0.00000342 0.00001005 -0.00001106 0.00001772 -0.0000371 0.00057723 -0.00019134 0.00008031 -0.00003090 0.00000809 -0.00001065 0.00003121 -0.00003425 0.00005502 -0.0001174 0.00166479 -0.00055302 0.00023219 -0.00008939 0.00002341 -0.00003081 0.00009073 -0.00010018 0.00015988 -0.0003268 0.00437425 -0.00145993 0.00061326 -0.00023593 0.00006178 -0.00008123 0.00023684 -0.00025808 0.00041801 -0.0009370 0.01114838 -0.00374863 0.00157666 -0.00060766 0.00015918 -0.00020972 0.00062339 -0.00069708 0.00109802 -0.0020434 0.02821789 -0.00964590 0.00406445 -0.00156265 0.00040908 -0.00053713 0.00154396 -0.00164906 0.00273142 -0.0069425 0.07077049 -0.02490301 0.01054197 -0.00407399 0.00106784 -0.00140965 0.00426682 -0.00488594 0.00752037 -0.0114279 0.16577992 -0.06242581 0.02665324 -0.01025220 0.00268346 -0.00351653 0.00989061 -0.01023381 0.01760895 -0.0533984 0.31703746 -0.13729126 0.05989289 -0.02333171 0.00612447 -0.00811387 0.02529655 -0.03006622 0.04487823 -0.0462401 0.38071391 -0.22202863 0.10113698 -0.03913929 0.01024710 -0.01336021 0.03524196 -0.03289709 0.06473359 -0.2963220 0.17900895 -0.10944427 0.05354092 -0.02223905 0.00591779 -0.00817818 0.03527711 -0.05548706 0.05798354 0.3182065 0.01003461 0.43193733 -0.28145129 0.12042192 -0.03211046 0.04371396 -0.16401405 0.23713253 -0.32669065 -0.2841837 0.00244146 0.60794209 -0.58916615 0.25652541 -0.06818762 0.08868108 -0.19165785 0.10342055 -0.38126324 3.8266552 -0.00174919 0.13803038 0.05895255 -0.01559795 0.00298464 -0.00213007 -0.13828379 0.36898473 0.00571396 -9.4808072 0.00102914 0.00620862 0.87223025 -0.67387826 0.19821470 -0.28336414 1.32392374 -2.32796704 3.64666745 11.3885823 -0.00057095 -0.00102815 0.33674812 -0.35707472 0.10716670 -0.12814917 -0.50466720 2.63279298 -6.98637297 -8.4983701 0.00027598 0.00064295 -0.00348608 0.93940378 -0.37326617 0.68157093 -2.01865842 0.03291435 7.49075093 4.9288681 -0.00014923 -0.00047575 0.00679853 0.47715064 -0.36922591 0.14517303 2.17192068 -3.52801097 -6.82196213 -3.0324630 0.00008536 0.00026995 -0.00349444 -0.03774602 0.25906260 -0.64856082 0.55118851 5.51764286 5.33848031 1.8691097 -0.00004031 -0.00013036 0.00164988 0.02245468 0.68123908 -1.23001335 -2.23297902 -4.49363855 -3.07867505 -0.9304189 0.00001171 0.00003750 -0.00048323 -0.00584444 0.31848003 1.67137793 1.27801338 1.72662256 0.99067348 0.2767046 5 -701.3320 -100.9107 -18.0996 -2.7731 -0.2259 * p-type ANO's, max 9 functions can be used 18 9 399867.073 59010.2494 13374.6545 3948.34285 1395.16244 556.689395 241.938170 111.670396 53.7034817 26.4970728 12.8807206 6.28347753 3.08153983 1.36058195 0.54423278 0.21769311 0.08707724 0.03483090 0.00003641 -0.00001572 0.00000560 -0.00000201 0.00000578 -0.00000613 0.00000981 -0.00001267 0.00002380 0.00017135 -0.00007406 0.00002639 -0.00000946 0.00002705 -0.00002759 0.00004104 -0.00005980 0.00014366 0.00076064 -0.00032974 0.00011738 -0.00004217 0.00012214 -0.00013544 0.00023247 -0.00026691 0.00034459 0.00323064 -0.00140444 0.00050140 -0.00017939 0.00051023 -0.00049587 0.00066717 -0.00113648 0.00342619 0.01273652 -0.00559047 0.00199268 -0.00071689 0.00208725 -0.00239044 0.00430784 -0.00459311 0.00405122 0.04416599 -0.01968259 0.00705845 -0.00252511 0.00716764 -0.00679764 0.00863577 -0.01619498 0.05440611 0.12563271 -0.05802224 0.02084367 -0.00751524 0.02202403 -0.02592286 0.04853288 -0.04996945 0.03551361 0.26879628 -0.13013463 0.04736435 -0.01695288 0.04795587 -0.04311448 0.04756535 -0.11299978 0.45451613 0.38046316 -0.19644601 0.07186018 -0.02609366 0.07791512 -0.10291243 0.22047742 -0.16926093 -0.26700172 0.27883736 -0.09288179 0.03013442 -0.01009844 0.02218047 0.02836013 -0.20119193 0.03871893 0.97605873 0.07290852 0.27560691 -0.13304192 0.04919849 -0.14844676 0.08077844 0.12162586 0.52321208 -4.43031801 0.00271516 0.53754600 -0.27671235 0.10562027 -0.32522655 0.56706865 -1.60844491 0.94545126 7.18877029 0.00112506 0.30044610 -0.14246837 0.05063161 -0.11918165 -0.39179264 2.66629669 -3.39189015 -6.31202455 -0.00034875 0.03407270 0.49516053 -0.25239110 1.25188201 -1.14589449 -1.32496800 4.19252473 3.79074235 0.00013358 -0.00085202 0.59695704 -0.28309428 -0.52191921 1.85494051 -0.79239574 -3.90084608 -2.16680147 -0.00007698 0.00066974 0.10210907 0.21738465 -0.87783309 -0.79848326 2.24287053 3.33121805 1.33673029 0.00003496 -0.00027838 0.00903395 0.63219923 0.29364372 -0.91520568 -2.39450463 -2.28837376 -0.74267413 -0.00001100 0.00008379 -0.00203403 0.32661945 0.51548047 1.11719453 1.24027670 0.93589377 0.26616443 3 -89.9254 -14.3967 -1.6876 * d-type ANO's, max 8 functions can be used 13 8 714.904870 300.783461 130.155285 55.6894104 25.3288149 11.6108648 5.28949802 2.38039492 0.94208917 0.37683566 0.15073426 0.06029370 0.02411748 0.00103998 -0.00026243 0.00032051 -0.00035979 0.00044214 -0.00074202 0.00028881 -0.00012689 0.00382410 -0.00091772 0.00086630 -0.00040712 -0.00024055 -0.00058561 0.00471746 0.01469021 0.02192122 -0.00552929 0.00656665 -0.00691238 0.00787750 -0.01400796 0.00903282 0.01045819 0.08202089 -0.02024873 0.02077565 -0.01422379 0.00560974 -0.02580690 0.08125415 0.23190375 0.21495161 -0.05516928 0.06503454 -0.06795020 0.07719789 -0.14332619 0.10823342 0.13977444 0.37434986 -0.08990735 0.08942863 -0.06184126 0.02555741 -0.11406091 0.39481695 1.03935631 0.37938670 -0.08694091 0.12850268 -0.21232584 0.34286389 -0.40478231 -0.34956700 -2.68174065 0.16695881 0.08261889 -0.15679809 0.32071824 -0.63140890 1.46696850 -0.82891858 2.58028798 0.01784014 0.36045952 -0.55028132 0.58318130 -0.25445649 -1.26117814 1.76458245 -1.83931587 -0.00070911 0.42979952 -0.07767418 -0.69574013 1.03894395 0.07704545 -2.22370808 1.39498812 0.00051181 0.29812018 0.47811572 -0.19319939 -0.52381671 1.10803757 2.27045270 -0.99145719 -0.00019663 0.08768988 0.36298212 0.17108352 -0.73344062 -1.46854526 -1.73592511 0.57965393 0.00007000 0.02485918 0.17707788 0.67995749 0.98367424 0.78212639 0.72893945 -0.20707386 2 -8.3333 -0.3869 * f-type ANO's, max 5 functions can be used 6 5 5.633387 2.253355 0.901342 0.360536 0.144214 0.057685 0.00108726 -0.06355125 0.16129671 -0.15170904 0.05564445 0.16521586 0.39417935 -0.85872160 1.16021105 0.49695464 0.50246845 0.54041935 0.27824610 -1.49637609 -1.04828586 0.40146937 -0.47378916 0.72250207 0.98638646 1.52699517 0.17668789 -0.43677154 -0.62352040 0.01420416 -1.76033551 0.03665982 -0.16295260 -0.33226802 -0.61337336 1.21270645 0 * g-type ANO's, max 4 functions can be used 4 4 3.169177 1.267671 0.507068 0.202827 0.07950565 -0.21823625 0.62258370 -1.10532461 0.63315112 -0.65290372 -0.00655182 1.34988720 0.38203421 0.58037356 -0.87396112 -1.18440157 0.14037913 0.49919878 0.96840080 0.67571644 0 * h-type ANO's, max 2 functions can be used 2 2 1.5846 0.6338 0.71347102 -0.92510549 0.42296836 1.08901737 0 ************************************************************************ /Mo.ano-rcc.Roos.21s18p13d6f4g2h.10s9p9d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Mo Molybdenum atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4d,4d´,5s,5p (6/14). CASPT2 Correlation of 4s, 4p * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, remove 2 add 3, 0.4 scale factor * * 2p, remove 2 add 4, 0.4 scale factor * * 2d, remove 2 add 4, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Mo 7S(d5s1) 0.000 CASPT2 1/5 * * Mo 5D(d4s2) 0.000 CASPT2 1/5 * * Mo+ 6S(d5s0) 0.000 CASPT2 1/5 * * Mo- 6S(d5s2) 0.000 CASPT2 1/5 * * Mo 7S(d5s1) 0.010 CASPT2 1/5 * * * * Contraction range: 5s4p2d - 10s9p9d6f4g2h * * Results(eV) * * Contraction CASPT2(Mo,7S) 5D(d4s2) 6S(d5s0) 6D(d4s1) 6S(d5s2)* * MB: 5s4p2d -4045.72242250 1.689 6.508 8.981 0.462(+) * * DZP:6s5p3d1f -4045.99640140 1.730 6.962 8.734 -0.383 * * TZP:7s6p4d2f1g -4046.10577095 1.658 7.100 8.797 -0.492 * * QZP:8s7p5d3f2g -4046.12870975 1.603 7.120 8.774 -0.569 * * large:10s9p9d6f4g -4046.14111789 1.573 7.122 8.743 -0.607 * * Primitive: -4046.14184592 1.577 7.125 8.748 -0.607 * * Expt.(J-averaged) 1.47 7.10 8.69 ---- * * (+) only 4d,5s,5p active * * Polarizability: 108.67(CASSCF), 72.53(CASPT2) * ************************************************************************ Options OrbitalEnergies EndOptions 42.00 5 * s-type ANO's, max 10 functions can be used 21 10 21141179.1 2848943.47 565375.230 139756.777 40366.3174 13103.5172 4656.69977 1775.00836 713.705909 299.377481 128.919738 54.9585726 24.8482899 11.3512301 5.16384487 2.30265183 0.93268820 0.34678946 0.13871578 0.05548631 0.02219452 0.00020067 -0.00006670 0.00002819 -0.00001105 0.00000281 -0.00000351 0.00001180 -0.00001304 0.00001738 -0.00003688 0.00061947 -0.00020619 0.00008714 -0.00003415 0.00000868 -0.00001083 0.00003639 -0.00004016 0.00005389 -0.00011570 0.00178278 -0.00059468 0.00025142 -0.00009858 0.00002506 -0.00003129 0.00010561 -0.00011698 0.00015457 -0.00032283 0.00467353 -0.00156688 0.00066282 -0.00025968 0.00006601 -0.00008232 0.00027491 -0.00030225 0.00041298 -0.00091496 0.01188454 -0.00401444 0.00170035 -0.00066750 0.00016971 -0.00021211 0.00072350 -0.00080730 0.00103374 -0.00203133 0.02998953 -0.01031181 0.00437648 -0.00171335 0.00043546 -0.00054231 0.00178258 -0.00193810 0.00278160 -0.00667681 0.07489731 -0.02652447 0.01131126 -0.00445378 0.00113287 -0.00141881 0.00493813 -0.00558974 0.00674344 -0.01158464 0.17412428 -0.06628140 0.02852594 -0.01117207 0.00283973 -0.00352890 0.01131943 -0.01209678 0.01878258 -0.05037044 0.32755251 -0.14410297 0.06344016 -0.02520089 0.00641847 -0.00806913 0.02904113 -0.03368356 0.03707540 -0.04890155 0.37713442 -0.22646610 0.10435131 -0.04110933 0.01045926 -0.01291799 0.03835572 -0.03879381 0.07720104 -0.26632694 0.16132796 -0.08326009 0.04079067 -0.01772577 0.00457068 -0.00612398 0.03505845 -0.04934843 -0.00263241 0.29082611 0.00608689 0.48598834 -0.32861636 0.14434955 -0.03731504 0.04814951 -0.20888704 0.27689291 -0.21101490 -0.12919116 0.00268521 0.57877583 -0.58813379 0.26217788 -0.06800923 0.08325400 -0.18807196 0.14051940 -0.66984392 3.32024242 -0.00186323 0.10388860 0.18021247 -0.07729083 0.01981858 -0.02245447 -0.10933211 0.20759288 1.01254540 -8.94742817 0.00107905 0.00667452 0.88521588 -0.76207603 0.21968533 -0.29710207 1.65304755 -2.62338701 1.73885372 11.32158521 -0.00059351 -0.00228266 0.25180984 -0.19369812 0.05401737 -0.04165609 -1.23497743 4.04765266 -5.27441659 -9.00297616 0.00028794 0.00117546 -0.00442301 1.00255203 -0.40767837 0.65384529 -1.54472930 -2.22878348 6.68500507 5.55745485 -0.00015036 -0.00073064 0.00483001 0.37002439 -0.30648264 0.05098044 2.52686654 -1.25374779 -6.96664144 -3.56221549 0.00008732 0.00042427 -0.00236342 -0.03743961 0.35081215 -0.63756954 -0.33608220 4.01480553 6.29005114 2.38837664 -0.00004147 -0.00020533 0.00108676 0.01774944 0.59414747 -1.14101235 -1.52431902 -3.93868701 -4.01704459 -1.26460526 0.00001205 0.00005877 -0.00032135 -0.00521307 0.32441961 1.64325351 1.01228782 1.63449808 1.37467134 0.39076020 5 -738.8075 -107.2399 -19.5538 -3.0371 -0.2364 * p-type ANO's, max 9 functions can be used 18 9 448797.464 66010.0889 14848.3006 4345.84948 1524.83872 605.234644 261.998757 120.588994 57.8727565 28.5175070 13.8673328 6.77891138 3.33835244 1.48545138 0.59418055 0.23767222 0.09506888 0.03802755 0.00003628 -0.00001581 0.00000576 -0.00000215 0.00000593 -0.00000634 0.00000998 -0.00001286 0.00002409 0.00016841 -0.00007346 0.00002677 -0.00001000 0.00002737 -0.00002810 0.00004162 -0.00006076 0.00014053 0.00073954 -0.00032353 0.00011776 -0.00004413 0.00012241 -0.00013664 0.00022937 -0.00026015 0.00035129 0.00311755 -0.00136777 0.00049932 -0.00018633 0.00050621 -0.00049447 0.00066875 -0.00115271 0.00327551 0.01226178 -0.00543056 0.00197935 -0.00074282 0.00207315 -0.00239497 0.00421030 -0.00437679 0.00417244 0.04266242 -0.01917975 0.00703364 -0.00262456 0.00711073 -0.00676416 0.00867181 -0.01657693 0.05213986 0.12231404 -0.05695490 0.02092324 -0.00787138 0.02212334 -0.02628810 0.04789408 -0.04774389 0.03773291 0.26470500 -0.12921523 0.04810428 -0.01796558 0.04845798 -0.04366440 0.04959683 -0.11998264 0.44232323 0.38039017 -0.19808949 0.07414321 -0.02810050 0.08076535 -0.10773169 0.22140284 -0.15858642 -0.22867846 0.28459935 -0.09956093 0.03347491 -0.01172964 0.02393968 0.02974027 -0.19275550 -0.00142651 0.92459775 0.07647235 0.27025543 -0.13462997 0.05248634 -0.14842927 0.07694524 0.10637829 0.62366757 -4.40707651 0.00290699 0.54074619 -0.28710626 0.11458168 -0.34440037 0.60870726 -1.62859832 0.80124816 7.26784393 0.00116066 0.30279552 -0.14465279 0.05389693 -0.09993847 -0.46674707 2.75529121 -3.29345730 -6.47695843 -0.00038024 0.03457845 0.50874396 -0.28748208 1.25673573 -1.08220286 -1.44584140 4.16495359 3.92536877 0.00013771 -0.00069678 0.59109606 -0.25317724 -0.56305376 1.83491706 -0.69586515 -3.90757468 -2.24515888 -0.00008165 0.00065913 0.09813598 0.24705783 -0.82010890 -0.79328704 2.19319178 3.36203070 1.39378386 0.00003662 -0.00026321 0.00949745 0.55607907 0.24104662 -0.93340731 -2.38023227 -2.31222635 -0.77741864 -0.00001157 0.00007941 -0.00233828 0.38083501 0.54510189 1.10284274 1.22227018 0.93643483 0.27771767 3 -95.6949 -15.6589 -1.8794 * d-type ANO's, max 9 functions can be used 13 9 713.705909 299.377481 128.919738 54.9585726 24.8482899 11.3512301 5.16384487 2.30265183 0.93268820 0.37307528 0.14923011 0.05969204 0.02387681 0.00118770 -0.00031841 0.00041825 -0.00048412 0.00053085 -0.00044723 0.00006219 -0.00078162 0.00971416 0.00445183 -0.00116202 0.00120408 -0.00049540 0.00066474 -0.00361044 0.00720949 -0.01119602 -0.00475985 0.02512232 -0.00675593 0.00864170 -0.00926863 0.01025097 -0.01115204 0.00710521 -0.02471799 0.19128418 0.09340696 -0.02494674 0.02778363 -0.01759865 0.02095736 -0.06602863 0.11518753 -0.19940763 0.16852827 0.23732256 -0.06501193 0.08315667 -0.09065515 0.10394071 -0.11861259 0.08338124 -0.23686722 1.34929714 0.39149705 -0.10117355 0.10760228 -0.06812069 0.09005130 -0.29031348 0.51472463 -0.67203864 -2.97084436 0.36339869 -0.08037907 0.14073791 -0.29248664 0.30375861 0.16875737 -0.99208265 2.30544826 2.85311853 0.13199455 0.13063173 -0.28732745 0.69467760 -1.12954924 0.98591968 0.24621443 -2.59334523 -1.83560398 0.00939063 0.40507481 -0.60497602 0.25252097 0.81052567 -1.59589779 0.77051334 2.15883758 1.01237984 0.00044247 0.42358130 0.16973173 -1.00143562 0.30495928 1.24458680 -1.55522892 -1.83074853 -0.59926668 -0.00017568 0.24535563 0.55657315 0.25926312 -0.94951132 -0.25862773 2.09209683 1.47673646 0.36192656 0.00009524 0.06089381 0.24388258 0.49628487 0.35724166 -0.79941375 -2.03786813 -0.98436779 -0.19974776 -0.00003501 0.00394976 0.03545585 0.20353421 0.59092577 0.93892745 1.10112851 0.39937173 0.07384706 2 -9.2934 -0.4484 * f-type ANO's, max 6 functions can be used 6 6 6.133506 2.453402 0.981361 0.392544 0.157017 0.0628068 0.00257027 -0.08604522 0.18636714 -0.10561998 0.10960787 -1.39469172 0.18608660 0.49736241 -1.01534280 1.04651222 0.30593145 1.15002141 0.54569460 0.47717202 0.65533614 -1.54269566 -0.77626009 -0.73079102 0.38198096 -0.65950092 0.41728539 1.34887119 1.26468562 0.54552706 0.11867120 -0.33485133 -0.74896118 -0.49432123 -1.65615446 -0.38713134 0.01058766 -0.06980599 -0.15575105 -0.43518871 1.32421339 0.19570745 0 * g-type ANO's, max 4 functions can be used 4 4 3.446655 1.378662 0.551465 0.220586 0.08705849 -0.26545363 0.67662266 -1.06180901 0.66511390 -0.62764735 -0.15993829 1.33697755 0.36670887 0.70825357 -0.70937495 -1.22885947 0.09025299 0.38960384 0.96697376 0.75387427 0 * h-type ANO's, max 2 functions can be used 2 2 1.7233 0.6893 0.70816562 -0.92919848 0.42918372 1.08660466 0 ************************************************************************ /Tc.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Tc Technetium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4d,4d´,5s,5p (7/14). CASPT2 Correlation of 4s, 4p * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, remove 2 add 3, 0.4 scale factor * * 2p, remove 2 add 4, 0.4 scale factor * * 2d, remove 2 add 4, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Tc 6S(d5s2) 0.000 CASPT2 1/5 * * Tc 6D(d6s1) 0.000 CASPT2 1/5 * * Tc+ 7S(d5s1) 0.000 CASPT2 1/5 * * Tc- 5D(d6s2) 0.000 CASPT2 1/5 * * Tc 6S(d5s2) 0.010 CASPT2 1/5 * * * * Contraction range: 5s4p2d - 10s9p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Tc,6S) 6D(d6s1) P 7S M 5D * * MB: 5s4p2d -4282.52815813 1.814 7.044 2.782(+) * * DZP:6s5p3d1f -4282.80496350 0.779 6.833 0.351 * * TZP:7s6p4d2f1g -4282.93868946 0.574 6.917 -0.110 * * QZP:8s7p5d3f2g -4282.97092110 0.570 6.972 -0.191 * * large:10s9p9d6f4g -4282.98654753 0.568 6.994 -0.228 * * Primitive: -4282.98711776 0.569 6.996 -0.227 * * Expt.(J-averaged) 0.406 7.28 -0.55 * * (+) only 4d,5s,5p active * * Polarizability: 89.56(CASSCF), 80.36(CASPT2) * ************************************************************************ Options OrbitalEnergies EndOptions 43.00 5 * s-type ANO's, max 10 functions can be used 21 10 23151727.5 3176410.60 635811.318 157742.975 45616.0078 14806.6079 5258.77666 2003.30641 805.335081 337.982876 146.057360 62.3900844 28.3672803 13.0359881 5.97265447 2.70523590 1.12324355 0.43690315 0.17476126 0.06990450 0.02796180 0.00020174 -0.00006733 0.00002864 -0.00001144 0.00000306 -0.00000405 0.00001116 -0.00001306 0.00001992 -0.00004035 0.00061029 -0.00020394 0.00008676 -0.00003465 0.00000927 -0.00001228 0.00003374 -0.00003938 0.00006032 -0.00012418 0.00174440 -0.00058419 0.00024863 -0.00009933 0.00002657 -0.00003521 0.00009716 -0.00011404 0.00017310 -0.00034362 0.00453290 -0.00152536 0.00064956 -0.00025934 0.00006936 -0.00009186 0.00025134 -0.00029145 0.00045104 -0.00096759 0.01141414 -0.00387040 0.00165018 -0.00065993 0.00017659 -0.00023419 0.00065143 -0.00077353 0.00115394 -0.00211637 0.02848316 -0.00981993 0.00419527 -0.00167414 0.00044766 -0.00059228 0.00160071 -0.00182215 0.00290387 -0.00693964 0.07049938 -0.02502067 0.01073742 -0.00430552 0.00115282 -0.00153112 0.00432852 -0.00525893 0.00759354 -0.01166360 0.16395784 -0.06220748 0.02693299 -0.01075507 0.00287538 -0.00379907 0.01007187 -0.01112571 0.01863994 -0.05204978 0.31414128 -0.13668649 0.06043667 -0.02442953 0.00655165 -0.00872505 0.02533922 -0.03193135 0.04404962 -0.04811440 0.38143924 -0.22211330 0.10258427 -0.04124640 0.01103060 -0.01452410 0.03644176 -0.03664576 0.07234276 -0.28664011 0.18344586 -0.11281887 0.05571357 -0.02393111 0.00651187 -0.00894200 0.03480176 -0.05796501 0.04580420 0.28906077 0.01099629 0.42867231 -0.28425885 0.12652876 -0.03452860 0.04698249 -0.16252928 0.24994648 -0.29814057 -0.21926235 0.00236880 0.61046598 -0.60126507 0.27392875 -0.07450959 0.09832081 -0.21081378 0.13730826 -0.52195263 3.76570015 -0.00176798 0.13929261 0.06354147 -0.01929283 0.00386558 -0.00456003 -0.11056482 0.34479380 0.34216229 -9.66719212 0.00107622 0.00650523 0.88720484 -0.73523113 0.22371088 -0.31698222 1.35269471 -2.53292035 3.32672636 12.05639051 -0.00062366 -0.00141453 0.32412011 -0.33777740 0.10186461 -0.12853714 -0.55588645 3.08888351 -7.22342625 -9.56585388 0.00031390 0.00084361 -0.00403763 0.96520006 -0.39569675 0.71550600 -2.04603562 -0.35245336 8.11218014 5.84845125 -0.00016296 -0.00057347 0.00668813 0.46344407 -0.37204248 0.23891656 2.26344270 -3.28831761 -7.27078843 -3.51624528 0.00009001 0.00031495 -0.00320606 -0.03011501 0.28309542 -0.94084401 0.48320500 5.32006103 5.62990047 2.12853861 -0.00004199 -0.00015520 0.00149741 0.01946197 0.67377095 -0.91169306 -2.27223973 -4.43998365 -3.27972920 -1.06286278 0.00001214 0.00004161 -0.00042503 -0.00460260 0.31097052 1.53566249 1.34622408 1.75741175 1.07495794 0.31902785 5 -777.3318 -113.7715 -21.0500 -3.3032 -0.2447 * p-type ANO's, max 9 functions can be used 18 9 515721.512 75586.6140 16859.8711 4885.68888 1700.03564 670.593583 288.948972 132.559179 63.4666734 31.2393573 15.2240710 7.46018273 3.68482840 1.65186500 0.66074600 0.26429840 0.10571936 0.04228774 0.00003538 -0.00001555 0.00000581 -0.00000209 0.00000574 -0.00000625 0.00000954 -0.00001311 0.00002401 0.00016155 -0.00007108 0.00002656 -0.00000954 0.00002609 -0.00002752 0.00003927 -0.00005937 0.00013799 0.00070009 -0.00030891 0.00011528 -0.00004148 0.00011473 -0.00012972 0.00021245 -0.00026524 0.00033536 0.00292386 -0.00129387 0.00048459 -0.00017377 0.00047285 -0.00047792 0.00061511 -0.00106681 0.00318408 0.01146540 -0.00511994 0.00191282 -0.00068912 0.00191590 -0.00223500 0.00386643 -0.00451202 0.00371856 0.04007224 -0.01815584 0.00683162 -0.00244976 0.00665319 -0.00656999 0.00793190 -0.01508601 0.05112156 0.11624327 -0.05449215 0.02051477 -0.00740642 0.02071958 -0.02478097 0.04461229 -0.05059143 0.03250424 0.25631366 -0.12590820 0.04810840 -0.01727016 0.04681530 -0.04432523 0.04691695 -0.10913820 0.44758715 0.37867123 -0.19854746 0.07614102 -0.02767080 0.07875484 -0.10396549 0.21464878 -0.19602821 -0.23572703 0.29552841 -0.11267994 0.04017857 -0.01381887 0.03169836 0.01218014 -0.17223607 0.04744128 1.02378574 0.08451260 0.25158684 -0.13066616 0.04884574 -0.14327701 0.08989335 0.11428135 0.47391647 -4.60592854 0.00366565 0.54238002 -0.29477577 0.11285654 -0.33047789 0.56710695 -1.58750313 1.17489928 7.45323826 0.00122003 0.31785801 -0.16346275 0.05939782 -0.13571927 -0.33957074 2.54198468 -3.74528991 -6.57050481 -0.00041289 0.03838510 0.51341329 -0.26633555 1.23363607 -1.20750497 -1.09852263 4.42407980 3.90913872 0.00014413 -0.00068457 0.59924227 -0.28500389 -0.49085272 1.82809090 -1.05169654 -3.92584693 -2.16104802 -0.00008663 0.00069544 0.09265182 0.23969866 -0.88044645 -0.69055653 2.44720027 3.24302111 1.30309670 0.00003905 -0.00028531 0.00987419 0.62989419 0.26199458 -1.00008956 -2.49053766 -2.16917689 -0.71025795 -0.00001226 0.00008424 -0.00251647 0.31357890 0.55960329 1.14359441 1.25448297 0.86786299 0.25049659 3 -101.6377 -16.9461 -2.0686 * d-type ANO's, max 8 functions can be used 13 8 805.335081 337.982876 146.057360 62.3900844 28.3672803 13.0359881 5.97265447 2.70523590 1.12324355 0.44929742 0.17971896 0.07188758 0.02875503 0.00106880 -0.00030847 0.00031745 -0.00048722 0.00069369 -0.00051170 0.00004480 -0.00081831 0.00392401 -0.00110759 0.00094198 -0.00068471 0.00046718 -0.00456053 -0.01028816 -0.00843855 0.02253924 -0.00653008 0.00657894 -0.00951457 0.01315010 -0.01317229 -0.00801388 -0.02345480 0.08499923 -0.02451918 0.02214985 -0.02181208 0.02280732 -0.08502304 -0.16612909 -0.16122702 0.22211334 -0.06565793 0.06598310 -0.09477569 0.13379097 -0.14600261 -0.10159707 -0.22893615 0.38292373 -0.10782430 0.09437475 -0.08729609 0.09107601 -0.37902983 -0.71367839 -0.46991509 0.37498904 -0.09202677 0.11347299 -0.25805865 0.38452240 0.32492811 1.75783278 1.90060719 0.14881160 0.11580891 -0.17919040 0.53153075 -1.28925757 1.00986510 -1.43572542 -2.36374056 0.01323683 0.41156265 -0.52316714 0.52597911 0.78827572 -1.87131340 0.49823760 2.15074028 0.00026393 0.43806478 0.00568643 -0.95471555 0.53817656 1.77844755 0.36465483 -2.01946508 -0.00000043 0.22943261 0.52401734 -0.05406094 -1.18744940 -1.02678667 -1.16660826 1.95435463 0.00003090 0.05821936 0.38408446 0.55950642 0.53867604 -0.05495985 1.61953424 -1.67426575 -0.00000920 0.00578014 0.09294140 0.21756409 0.36472310 0.55701457 -1.14314199 0.91291256 2 -10.2905 -0.5212 * f-type ANO's, max 6 functions can be used 6 6 6.935268 2.774107 1.109643 0.443857 0.177542 0.071017 0.00649500 -0.06935844 0.18848127 -0.17004464 0.04330725 -1.39259086 0.16890141 0.39906813 -0.90915432 1.18381281 0.44441609 1.10044897 0.52087321 0.55309658 0.36198610 -1.57185789 -0.92568335 -0.66000416 0.40567641 -0.56630602 0.69176450 1.18285394 1.37259946 0.47379116 0.14042384 -0.42201825 -0.77267181 -0.26028778 -1.69107351 -0.31924274 0.01750152 -0.09566010 -0.20293004 -0.50311862 1.29725361 0.15443846 0 * g-type ANO's, max 4 functions can be used 4 4 3.810235 1.524094 0.609637 0.243855 0.07506793 -0.21964398 0.60743720 -1.11375142 0.62383762 -0.67906900 -0.00898011 1.34127297 0.40643196 0.63430069 -0.85328315 -1.16352387 0.11810984 0.44997929 0.99348406 0.67813041 0 * h-type ANO's, max 2 functions can be used 2 2 1.9051 0.7620 0.70751522 -0.92967629 0.42995045 1.08628652 0 ************************************************************************ /Ru.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Ru Ruthenium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4d,4d´,5s,5p (8/14). CASPT2 Correlation of 4s, 4p * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, 0.4 scale factor * * 2p, 0.4 scale factor * * 2d, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Ru 5F(d7s1) 0.000 CASPT2 1/5 * * Ru 5D(d6s2) 0.000 CASPT2 1/5 * * Ru+ 4F(d7s0) 0.000 CASPT2 1/5 * * Ru- 4F(d7s2) 0.000 CASPT2 1/5 * * Ru 5F(d7s1) 0.010 CASPT2 1/5 * * * * Contraction range: 5s4p2d - 10s9p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Ru,5F) 5D(d6s2) P 4F M 4F * * MB: 5s4p2d -4527.35433525 0.184 6.440 -0.565(+) * * DZP:6s5p3d1f -4527.71095684 0.645 7.213 0.511 * * TZP:7s6p4d2f1g -4527.86061807 0.774 7.482 0.725 * * QZP:8s7p5d3f2g -4527.89763388 0.785 7.506 0.805 * * large:10s9p9d6f4g -4527.91332947 0.738 7.480 0.950 * * Primitive: -4527.91470527 0.781 7.522 0.843 * * Expt.(J-averaged) 0.868 7.365 1.05 * * (+) only 4d,5s,5p active * ************************************************************************ Options OrbitalEnergies EndOptions 44.00 5 * s-type ANO's, max 10 functions can be used 21 10 24008289.6 3335980.99 671907.416 167149.978 48381.9012 15704.1609 5574.49458 2121.59631 851.853314 357.061668 154.188376 65.8210557 29.9216525 13.7645551 6.32318098 2.86808667 1.21046730 0.47472919 0.16521716 0.05054188 0.02021675 0.00021107 -0.00007072 0.00003027 -0.00001224 0.00000315 -0.00000424 0.00001155 -0.00001421 0.00002049 -0.00004192 0.00062911 -0.00021106 0.00009036 -0.00003655 0.00000941 -0.00001264 0.00003441 -0.00004220 0.00006117 -0.00012714 0.00178971 -0.00060177 0.00025770 -0.00010427 0.00002686 -0.00003610 0.00009856 -0.00012173 0.00017457 -0.00035008 0.00462375 -0.00156227 0.00066943 -0.00027071 0.00006970 -0.00009355 0.00025383 -0.00030877 0.00045322 -0.00098004 0.01157335 -0.00394075 0.00169068 -0.00068473 0.00017651 -0.00023746 0.00065242 -0.00081748 0.00114804 -0.00213186 0.02867821 -0.00992924 0.00426879 -0.00172558 0.00044392 -0.00059483 0.00159899 -0.00190014 0.00288957 -0.00694145 0.07051333 -0.02513319 0.01085359 -0.00440717 0.00113763 -0.00153415 0.00426820 -0.00550461 0.00742486 -0.01156054 0.16334500 -0.06221818 0.02710990 -0.01096806 0.00281861 -0.00376756 0.00997920 -0.01140568 0.01843126 -0.05159592 0.31302214 -0.13657211 0.06076367 -0.02487044 0.00643811 -0.00871895 0.02477440 -0.03344550 0.04257773 -0.04692939 0.38162579 -0.22220872 0.10327992 -0.04209562 0.01079330 -0.01433473 0.03641325 -0.03677525 0.07240410 -0.28444630 0.18509430 -0.11377642 0.05643541 -0.02447846 0.00654263 -0.00931333 0.03315254 -0.06375044 0.04143073 0.28516594 0.01136436 0.42813957 -0.28640380 0.12915194 -0.03431471 0.04799140 -0.15661570 0.26962578 -0.28037213 -0.23161480 0.00233445 0.61108324 -0.60663254 0.28128839 -0.07273665 0.09610342 -0.21897500 0.12005690 -0.55071415 3.80669594 -0.00176483 0.13929361 0.06751110 -0.02283854 0.00232723 -0.00011196 -0.08349046 0.40596502 0.42259089 -9.74526726 0.00107688 0.00654327 0.89494264 -0.76125188 0.22879825 -0.33697443 1.28568521 -2.76697574 3.13313133 12.12218958 -0.00062027 -0.00150735 0.31618630 -0.32227762 0.08158163 -0.08665358 -0.45299651 3.55143391 -6.94962928 -9.56864210 0.00030037 0.00083070 -0.00357123 0.97610637 -0.36439249 0.68148636 -2.14240366 -1.03275063 7.53200513 5.61989769 -0.00012974 -0.00047712 0.00544137 0.44421430 -0.37115725 0.16668490 2.36010501 -1.91629409 -5.75282804 -2.83445343 0.00005323 0.00019330 -0.00183669 -0.01114231 0.42169937 -1.06747999 -0.07877829 3.15949331 3.63671549 1.31902173 -0.00002345 -0.00008872 0.00082888 0.01235349 0.72329152 -0.38926111 -1.61852989 -3.05672910 -2.27416558 -0.66117189 0.00000862 0.00003190 -0.00029549 -0.00309052 0.12184802 1.25897514 1.23441913 1.58312194 0.99668647 0.26090622 5 -816.9370 -120.5324 -22.6111 -3.5868 -0.2539 * p-type ANO's, max 9 functions can be used 18 9 581160.979 84950.7118 18815.6282 5405.18171 1866.73392 732.162845 314.126008 143.665970 68.6311581 33.7373411 16.4568246 8.07731060 4.00079628 1.80382157 0.80808624 0.32893123 0.13157249 0.05262899 0.00003506 -0.00001553 0.00000590 -0.00000227 0.00000580 -0.00000658 0.00000966 -0.00001398 0.00002462 0.00015784 -0.00007002 0.00002657 -0.00001020 0.00002603 -0.00002873 0.00003999 -0.00006334 0.00013558 0.00067625 -0.00030082 0.00011447 -0.00004409 0.00011318 -0.00013253 0.00020608 -0.00027115 0.00035270 0.00280086 -0.00124959 0.00047395 -0.00018177 0.00046242 -0.00049164 0.00063023 -0.00113667 0.00302531 0.01094715 -0.00492736 0.00188111 -0.00072579 0.00186877 -0.00225155 0.00367632 -0.00449947 0.00410406 0.03837057 -0.01751809 0.00666493 -0.00255563 0.00649853 -0.00676897 0.00823993 -0.01623003 0.04851824 0.11225047 -0.05298478 0.02041509 -0.00789613 0.02042349 -0.02518266 0.04262345 -0.05065451 0.03867296 0.25079098 -0.12402614 0.04778162 -0.01833809 0.04669309 -0.04704227 0.05214311 -0.12226909 0.43074483 0.37747853 -0.19928646 0.07886680 -0.03075311 0.08031838 -0.10783244 0.20562875 -0.19509992 -0.17373429 0.30265265 -0.12109678 0.04174671 -0.01522364 0.03538609 0.00349420 -0.13794482 0.00607815 0.90410732 0.08993279 0.24093573 -0.12238089 0.04911943 -0.14166448 0.10725492 0.05057469 0.61993218 -4.52407656 0.00415342 0.54452118 -0.31592521 0.13023128 -0.33854326 0.57654857 -1.50049077 1.06437808 7.65497269 0.00129337 0.32502226 -0.14421363 0.05420385 -0.13958096 -0.32074298 2.41344649 -3.96755525 -7.15868976 -0.00050168 0.04045911 0.45482995 -0.26469086 1.24697957 -1.41816980 -0.80532392 5.30248154 4.83330455 0.00019726 -0.00082935 0.58031915 -0.29377878 -0.37469465 1.91920590 -1.50482055 -4.76634819 -2.89349545 -0.00010698 0.00080538 0.16513899 0.18923699 -0.96846793 -0.40842393 2.76840119 3.41667016 1.54978172 0.00004463 -0.00027409 -0.00213460 0.60509056 0.16166590 -1.26945217 -2.56752098 -2.08547494 -0.78609982 -0.00001385 0.00007846 0.00243172 0.37731265 0.63174427 1.19636716 1.22766178 0.79021959 0.26670087 3 -107.7870 -18.3083 -2.2722 * d-type ANO's, max 8 functions can be used 13 8 851.853314 357.061668 154.188376 65.8210557 29.9216525 13.7645551 6.32318098 2.86808667 1.21046730 0.47472919 0.16521716 0.06608686 0.02643475 0.00108472 -0.00032288 0.00037358 -0.00051700 0.00072460 -0.00044658 0.00024777 -0.00107647 0.00397955 -0.00116667 0.00114571 -0.00073241 0.00098988 -0.00551075 0.01290471 -0.00141184 0.02286705 -0.00684109 0.00777384 -0.01011984 0.01420976 -0.01281845 0.01608625 -0.02227914 0.08648071 -0.02587777 0.02676419 -0.02337880 0.03227092 -0.09931180 0.21872744 -0.05397129 0.22565320 -0.06893599 0.07838121 -0.10172934 0.14590074 -0.14442352 0.17791941 -0.20236525 0.38684479 -0.11307774 0.11314501 -0.09001035 0.12144910 -0.43314476 0.83105297 0.04004507 0.37231025 -0.09119631 0.12445477 -0.25700175 0.29971463 0.55892463 -2.49870747 0.58846188 0.14076212 0.13170687 -0.23286115 0.64994962 -1.34490080 0.69659897 2.64489047 -0.97924895 0.01158949 0.41698304 -0.60661067 0.31054765 1.10836605 -1.66381169 -1.79619331 1.06339969 0.00072767 0.45252023 0.19429421 -1.00888518 0.05489063 1.71504873 0.96474347 -1.13064908 -0.00001575 0.23233564 0.62534234 0.28484371 -0.98928056 -1.38351334 -0.29997139 1.56074709 0.00008232 0.02100291 0.17128317 0.51268186 0.85399952 0.61913474 -0.29396018 -2.04670915 -0.00002319 0.00922169 0.04698422 0.11227479 0.15395239 0.22216754 0.49050785 1.49747365 2 -11.3407 -0.5438 * f-type ANO's, max 6 functions can be used 6 6 7.168706 2.867482 1.146993 0.458797 0.183518 0.073407 0.01007196 -0.07228153 0.17966549 -0.11929523 0.10998925 -1.39518563 0.19000790 0.46668120 -0.98569273 1.09248782 0.28676386 1.15021847 0.53468301 0.49470487 0.58456213 -1.59416923 -0.74026721 -0.71399313 0.38831456 -0.64224220 0.50069578 1.38060010 1.21304696 0.52911064 0.12001766 -0.36235359 -0.78788562 -0.53298697 -1.62168143 -0.37922309 0.01080633 -0.06629897 -0.13714354 -0.38483507 1.34133876 0.19964246 0 * g-type ANO's, max 4 functions can be used 4 4 3.897707 1.559083 0.6236332 0.2494532 0.09005331 -0.27765466 0.68922796 -1.05026884 0.62510033 -0.65671233 -0.19993725 1.33694025 0.40516401 0.71505280 -0.67350582 -1.23301902 0.10039558 0.36068679 0.96113350 0.77417611 0 * h-type ANO's, max 2 functions can be used 2 2 1.9488 0.7795 0.70348152 -0.93275225 0.43464446 1.08443405 0 ************************************************************************ /Rh.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Rh Rhodium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4d,4d´,5s,5p (8/14). CASPT2 Correlation of 4s, 4p * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, 0.4 scale factor * * 2p, 0.4 scale factor * * 2d, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Rh 4F(d8s1) 0.000 CASPT2 1/6 * * Rh 2F(d8s1) 0.000 CASPT2 1/6 * * Rh 2D(d9s0) 0.000 CASPT2 1/6 * * Rh+ 3F(d8s0) 0.000 CASPT2 1/6 * * Rh- 3F(d8s2) 0.000 CASPT2 1/6 * * Rh 4F(d8s1) 0.010 CASPT2 1/6 * * * * Contraction range: 5s4p2d - 10s9p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Rh,4F) 2F 2D(d9) P 3F M 3F * * MB: 5s4p2d -4780.47274376 0.690 - 6.785 -0.082(+)* * DZP:6s5p3d1f -4780.85790545 0.601 0.610 7.359 0.749 * * TZP:7s6p4d2f1g -4781.02271231 0.354 0.538 7.504 0.949 * * QZP:8s7p5d3f2g -4781.06501346 0.334 0.531 7.510 1.014 * * large:10s9p9d6f4g -4781.08329224 0.334 0.512 7.520 1.058 * * Primitive: -4781.08405506 0.336 0.513 7.520 1.058 * * Expt.(J-averaged) 0.342 0.633 7.479 1.137 * * (+) only 4d,5s,5p active * * Orbital energies from d8s1 * ************************************************************************ Options OrbitalEnergies EndOptions 45.00 5 * s-type ANO's, max 10 functions can be used 21 10 25045890.4 3516802.14 711829.437 177418.745 51373.0591 16667.3080 5911.28535 2247.42075 901.285391 377.304594 162.801541 69.4371914 31.5557514 14.5294686 6.69166287 3.03807343 1.29801277 0.51264782 0.17962134 0.05365590 0.02146236 0.00021981 -0.00007394 0.00003183 -0.00001302 0.00000316 -0.00000494 0.00001245 -0.00001535 0.00002119 -0.00004342 0.00064674 -0.00021784 0.00009380 -0.00003838 0.00000930 -0.00001456 0.00003661 -0.00004503 0.00006248 -0.00013001 0.00183214 -0.00061849 0.00026641 -0.00010903 0.00002644 -0.00004141 0.00010445 -0.00012929 0.00017733 -0.00035668 0.00470834 -0.00159726 0.00068843 -0.00028161 0.00006826 -0.00010672 0.00026746 -0.00032664 0.00045929 -0.00099184 0.01171935 -0.00400692 0.00172911 -0.00070838 0.00017191 -0.00026968 0.00068431 -0.00085808 0.00115062 -0.00215258 0.02884716 -0.01002955 0.00433742 -0.00177364 0.00042954 -0.00066994 0.00166345 -0.00198950 0.00290553 -0.00693187 0.07047012 -0.02522364 0.01095666 -0.00450048 0.00109373 -0.00172175 0.00442429 -0.00569589 0.00730515 -0.01153474 0.16258419 -0.06216208 0.02724738 -0.01115182 0.00269766 -0.00419186 0.01025285 -0.01183688 0.01845626 -0.05097762 0.31166815 -0.13631399 0.06099983 -0.02525806 0.00615663 -0.00975098 0.02559260 -0.03437077 0.04130101 -0.04654315 0.38185584 -0.22220138 0.10388091 -0.04283906 0.01033778 -0.01590533 0.03727675 -0.03852525 0.07386915 -0.28064088 0.18711993 -0.11514714 0.05733662 -0.02515056 0.00633643 -0.01078226 0.03524975 -0.06514370 0.03576515 0.27555807 0.01182914 0.42680420 -0.28775270 0.13148332 -0.03293111 0.05456483 -0.16423643 0.27719832 -0.26216937 -0.22216949 0.00229459 0.61216857 -0.61190463 0.28779763 -0.07003783 0.10643357 -0.22312810 0.13735385 -0.60132691 3.80971640 -0.00176537 0.13968659 0.07014019 -0.02457275 0.00236576 0.00194804 -0.09048784 0.38543526 0.56900602 -9.83050714 0.00108881 0.00662164 0.90177494 -0.78756292 0.22416686 -0.39418740 1.36628928 -2.88316904 2.89180126 12.34020788 -0.00063394 -0.00165552 0.31009058 -0.30209931 0.06783838 -0.06199159 -0.57149932 3.90833906 -6.83633437 -9.90444459 0.00031093 0.00090209 -0.00385287 0.97797387 -0.34172929 0.76422337 -2.09106439 -1.46598527 7.63273478 5.92016675 -0.00013320 -0.00051009 0.00547495 0.43909746 -0.33971195 0.05716299 2.38223892 -1.63866940 -5.91840090 -2.98374228 0.00005345 0.00020300 -0.00177315 -0.00741917 0.35467522 -0.95134308 -0.13124483 2.99183743 3.74444601 1.36951308 -0.00002301 -0.00008727 0.00075417 0.00888882 0.71238989 -0.53646554 -1.56936579 -2.90811496 -2.32331708 -0.67433310 0.00000854 0.00003317 -0.00028323 -0.00259463 0.17989538 1.30079548 1.21430195 1.50989607 1.02655330 0.26891819 5 -857.4466 -127.3313 -24.0465 -3.7139 -0.2387 * p-type ANO's, max 9 functions can be used 18 9 653796.040 95338.4754 20976.5777 5974.87139 2047.98601 798.616045 341.137014 155.523827 74.1243186 36.3871663 17.7649289 8.73040822 4.33419529 1.96316312 0.88046209 0.35864406 0.14345762 0.05738304 0.00003475 -0.00001552 0.00000597 -0.00000264 0.00000600 -0.00000692 0.00000989 -0.00001403 0.00002475 0.00015436 -0.00006900 0.00002654 -0.00001173 0.00002654 -0.00002969 0.00004048 -0.00006349 0.00013285 0.00065389 -0.00029309 0.00011303 -0.00005007 0.00011402 -0.00013649 0.00020593 -0.00026125 0.00035177 0.00268553 -0.00120738 0.00046415 -0.00020509 0.00046217 -0.00049472 0.00062327 -0.00113623 0.00290064 0.01045835 -0.00474246 0.00183497 -0.00081388 0.00185998 -0.00230413 0.00364539 -0.00422112 0.00405900 0.03674609 -0.01689752 0.00651572 -0.00287994 0.00648451 -0.00676356 0.00808717 -0.01635721 0.04658422 0.10837156 -0.05148271 0.02010398 -0.00893773 0.02052515 -0.02611624 0.04276521 -0.04758213 0.03866986 0.24527293 -0.12205693 0.04766335 -0.02111464 0.04758608 -0.04769303 0.05218587 -0.12773855 0.42106784 0.37599294 -0.19973766 0.08012436 -0.03586494 0.08332284 -0.11676172 0.21326296 -0.18255035 -0.14298833 0.30959568 -0.12930607 0.04590106 -0.01968223 0.04038532 0.00693085 -0.14050493 -0.04177742 0.87810850 0.09552890 0.22991913 -0.11939068 0.05730511 -0.14575570 0.09800759 0.06062379 0.73065635 -4.52174630 0.00475666 0.54617805 -0.32245424 0.15066180 -0.34972659 0.64906955 -1.58679419 0.87401577 7.71458412 0.00131510 0.33272610 -0.15111213 0.07131701 -0.14838145 -0.43848655 2.64257474 -3.77928550 -7.28846561 -0.00052642 0.04238885 0.45564418 -0.34298692 1.31127956 -1.36782059 -1.16687801 5.21303846 4.97046879 0.00020142 -0.00069625 0.57924948 -0.28180874 -0.47667365 2.03610691 -1.15279830 -4.78572262 -2.99993670 -0.00011188 0.00085687 0.16902382 0.27330386 -0.92805688 -0.63539734 2.57244462 3.51718283 1.63084138 0.00004506 -0.00026690 -0.00110669 0.54465322 0.22792529 -1.09966926 -2.54426830 -2.20073474 -0.84101019 -0.00001442 0.00008053 0.00258489 0.37616526 0.61189303 1.13323492 1.25470994 0.84809776 0.28875656 3 -113.9397 -19.5146 -2.3417 * d-type ANO's, max 8 functions can be used 13 8 901.285391 377.304594 162.801541 69.4371914 31.5557514 14.5294686 6.69166287 3.03807343 1.29801277 0.51264782 0.17962134 0.07184853 0.02873941 0.00109682 -0.00033348 0.00038363 -0.00055714 0.00076185 -0.00033798 0.00049320 -0.00115705 0.00401812 -0.00121075 0.00121682 -0.00094811 0.00176545 -0.00637957 0.01194523 -0.00052978 0.02311851 -0.00707209 0.00801790 -0.01105478 0.01558878 -0.01158987 0.01997979 -0.02305093 0.08771943 -0.02694760 0.02828443 -0.02798387 0.04593752 -0.11147109 0.21162353 -0.04274704 0.22872175 -0.07149787 0.08126980 -0.11209341 0.16246474 -0.13375043 0.21180840 -0.20725743 0.39025579 -0.11721695 0.11870585 -0.10503537 0.17405826 -0.48046194 0.72234303 0.12536802 0.36962950 -0.08944890 0.11668250 -0.24071606 0.18242213 0.81160628 -2.43378408 0.40855792 0.13393261 0.14527891 -0.25110593 0.70795468 -1.38947963 0.27734453 2.76530042 -0.81483567 0.01055494 0.41597713 -0.58272918 0.24376134 1.37680976 -1.36511887 -2.02290767 0.95866878 0.00141071 0.43699630 0.18540220 -1.01632877 -0.24305355 1.65851172 1.18898630 -1.06111816 0.00012828 0.23586129 0.61048354 0.31329476 -0.80357762 -1.52166016 -0.53395016 1.50228565 0.00016387 0.03161456 0.19775150 0.49757274 0.82700455 0.80298481 -0.08623144 -2.01801319 -0.00003217 0.00880461 0.03806124 0.07663392 0.08745183 0.17151474 0.41237805 1.53505562 2 -12.2635 -0.4305 * f-type ANO's, max 6 functions can be used 6 6 8.128343 3.251337 1.300535 0.520214 0.208085 0.083234 0.01032780 -0.07358133 0.19573820 -0.17537574 0.07108826 -1.38954440 0.17088729 0.43199434 -0.96172069 1.18212770 0.32447312 1.08665321 0.52649771 0.54791519 0.49372141 -1.63733524 -0.75144429 -0.63623102 0.40401993 -0.63331294 0.59075118 1.37569345 1.20560233 0.46061248 0.13035514 -0.37157268 -0.81758381 -0.52524066 -1.61799693 -0.32701333 0.01406239 -0.07147297 -0.13514445 -0.36378648 1.35049405 0.17530290 0 * g-type ANO's, max 4 functions can be used 4 4 4.325892 1.730357 0.692142 0.276856 0.07433073 -0.25170498 0.64364038 -1.08634586 0.61594256 -0.69210685 -0.11650351 1.33320243 0.42490046 0.71057861 -0.74040990 -1.18984082 0.09947925 0.36575206 0.99172956 0.73218550 0 * h-type ANO's, max 2 functions can be used 2 2 2.1629 0.8651 0.68633069 -0.94541133 0.45438758 1.07628264 0 ************************************************************************ /Pd.ano-rcc.Roos.21s18p13d6f4g2h.10s9p9d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Pd Palladium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4d,4d´,5s,5p (10/14). CASPT2 Correlation of 4p * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, remove 2 add 3, 0.4 scale factor * * 2p, remove 2 add 4, 0.4 scale factor * * 2d, remove 2 add 4, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Pd 1S(d10s0) 0.000 CASPT2 1/5 * * Pd 3D(d9s1) 0.000 CASPT2 1/5 * * Pd+ 2D(d9s0) 0.000 CASPT2 1/5 * * Pd- 2S(d10s1) 0.000 CASPT2 1/5 * * Pd 1S(d10s0) 0.010 CASPT2 1/5 * * * * Contraction range: 5s4p2d - 10s9p9d6f4g2h * * Results(eV) * * Contraction CASPT2(Pd,1S) 3D(d9s1) IP EA * * MB: 5s4p2d -5041.93684754 1.077 7.762 -0.232(+) * * DZP:6s5p3d1f -5042.35372082 0.904 8.489 0.067 * * TZP:7s6p4d2f1g -5042.50211840 0.865 8.450 0.321 * * QZP:8s7p5d3f2g -5042.54246345 0.874 8.460 0.401 * * large:10s9p9d6f4g -5042.55924161 0.867 8.474 0.461 * * Primitive: -5042.55942579 0.867 8.474 0.461 * * Expt.(J-averaged) Expt:* 0.875 8.502 0.562 * * (+) only 4d,5s,5p active * * Polarizability: 26.14(CASSCF), 26.53(CASPT2/FFPT) * * Orbital energies from d9s1 * ************************************************************************ Options OrbitalEnergies EndOptions 46.00 5 * s-type ANO's, max 10 functions can be used 21 10 25334367.1 3578951.86 726332.644 181170.386 52448.7218 17003.8928 6024.25525 2287.00833 915.293159 382.217078 164.389362 69.9129300 31.6460666 14.5425026 6.69823863 3.00561105 1.28640317 0.50011603 0.16996704 0.04801057 0.01920423 0.00023411 -0.00007905 0.00003422 -0.00001413 0.00000279 -0.00000337 0.00001030 -0.00001455 0.00001925 -0.00003584 0.00068301 -0.00023097 0.00010000 -0.00004129 0.00000816 -0.00000985 0.00003004 -0.00004224 0.00005633 -0.00010774 0.00192949 -0.00065396 0.00028323 -0.00011699 0.00002313 -0.00002793 0.00008544 -0.00012135 0.00015913 -0.00028646 0.00494226 -0.00168374 0.00072972 -0.00030125 0.00005953 -0.00007188 0.00021823 -0.00030352 0.00041245 -0.00083996 0.01226185 -0.00421054 0.00182704 -0.00075541 0.00014950 -0.00018041 0.00055603 -0.00080541 0.00102222 -0.00160674 0.03005989 -0.01050519 0.00456890 -0.00188547 0.00037222 -0.00044969 0.00134942 -0.00181540 0.00260498 -0.00622249 0.07308829 -0.02630488 0.01149222 -0.00476468 0.00094461 -0.00113918 0.00356449 -0.00537220 0.00638801 -0.00692550 0.16762160 -0.06460869 0.02849472 -0.01176994 0.00232017 -0.00280544 0.00825762 -0.01046906 0.01651787 -0.04888304 0.31812075 -0.14061680 0.06335541 -0.02649069 0.00527013 -0.00634950 0.02036909 -0.03265308 0.03515737 -0.00931671 0.38026019 -0.22527267 0.10619470 -0.04420468 0.00868372 -0.01052602 0.02920896 -0.02991705 0.06530205 -0.29665348 0.17615827 -0.09918848 0.04940643 -0.02209867 0.00460827 -0.00545842 0.02484200 -0.06710426 0.02090634 0.43356416 0.00902035 0.46200115 -0.31932662 0.14794106 -0.03030469 0.03627450 -0.13337758 0.28223800 -0.19896134 -0.92968161 0.00250022 0.59489730 -0.61377394 0.29312808 -0.05793337 0.07133999 -0.16619429 0.02252656 -0.57456237 4.98516677 -0.00186706 0.11667142 0.15311547 -0.07195762 0.01106719 -0.01637119 -0.07926529 0.65548591 0.40821258 -10.91690069 0.00112553 0.00680334 0.91059389 -0.84864780 0.19922397 -0.23613479 1.03973069 -3.18426101 3.03410222 12.76034723 -0.00063854 -0.00244745 0.25295581 -0.16222843 0.01737036 -0.05149225 -0.17684832 4.03540430 -6.89844009 -9.77207891 0.00031031 0.00122073 -0.00431862 1.00435331 -0.28962776 0.47527513 -2.12272592 -1.28076136 7.49823559 5.67350762 -0.00012797 -0.00061871 0.00426403 0.36100396 -0.25081058 0.12101837 1.92829347 -1.84875493 -5.58028274 -2.76971401 0.00004943 0.00023622 -0.00123446 -0.00804031 0.35740079 -0.43213342 0.50000462 2.82021008 3.40810535 1.25289053 -0.00002127 -0.00010339 0.00052644 0.00623785 0.34052116 -1.43489412 -1.73970743 -2.40379709 -2.04869188 -0.61964387 0.00000820 0.00003995 -0.00020231 -0.00237866 0.54861153 1.70109800 1.01655323 1.12578168 0.87858328 0.25056580 5 -899.1807 -134.4991 -25.6848 -3.9918 -0.2387 * p-type ANO's, max 9 functions can be used 18 9 722403.950 105149.876 23007.4386 6505.29955 2214.90691 859.197703 365.553859 166.168424 79.0263174 38.7316401 18.9008763 9.29594738 4.62479714 2.10154947 0.93723320 0.37833009 0.15133203 0.06053281 0.00003495 -0.00001572 0.00000611 -0.00000446 0.00000672 -0.00000796 0.00000990 -0.00001348 0.00002575 0.00015347 -0.00006910 0.00002685 -0.00001961 0.00002933 -0.00003340 0.00004042 -0.00006113 0.00013086 0.00064383 -0.00029067 0.00011324 -0.00008264 0.00012561 -0.00015610 0.00020027 -0.00024157 0.00038686 0.00262493 -0.00118878 0.00046176 -0.00033758 0.00050026 -0.00053551 0.00061744 -0.00109479 0.00270498 0.01018571 -0.00465193 0.00181837 -0.00132685 0.00203548 -0.00264821 0.00350058 -0.00378549 0.00487781 0.03583081 -0.01659342 0.00646512 -0.00473624 0.00698919 -0.00719417 0.00802192 -0.01587556 0.04268302 0.10623312 -0.05080089 0.02004152 -0.01466309 0.02273045 -0.03064491 0.04152678 -0.04277777 0.05201843 0.24240597 -0.12143485 0.04792379 -0.03532834 0.05198759 -0.05044491 0.05341680 -0.12740613 0.38374511 0.37554768 -0.20080769 0.08139262 -0.05984065 0.09552515 -0.14541333 0.21079591 -0.16218141 -0.00377999 0.31342232 -0.13370358 0.04826808 -0.03495722 0.03806463 0.04207230 -0.14304979 -0.07690669 0.59327978 0.09825621 0.22693291 -0.11994673 0.10584291 -0.16993783 0.07262091 0.02802650 0.82887477 -4.17775869 0.00495506 0.54913489 -0.32960168 0.24653683 -0.41235320 0.88245809 -1.57023966 0.54320820 7.47037414 0.00132237 0.33288454 -0.14952638 0.11452591 -0.01213498 -1.01915063 3.00058515 -3.29643338 -7.19015226 -0.00054842 0.04217568 0.46545386 -0.70779708 1.45903277 -0.79841640 -2.15654244 4.82090883 4.91534074 0.00019680 -0.00047551 0.57434362 -0.18575429 -1.09858007 2.14183786 0.08728811 -4.62734704 -2.95775069 -0.00011483 0.00085810 0.16651008 0.63654763 -0.55281185 -1.55755004 1.71412976 3.66368530 1.64956137 0.00004489 -0.00024400 -0.00063839 0.41797449 0.67117716 -0.14263392 -2.36455669 -2.52815481 -0.89564361 -0.00001490 0.00007994 0.00283386 0.13303315 0.36843570 0.87085912 1.41926980 1.06413144 0.32155290 3 -120.4367 -20.9210 -2.5696 * d-type ANO's, max 9 functions can be used 13 9 915.293159 382.217078 164.389362 69.9129300 31.6460666 14.5425026 6.69823863 3.00561105 1.28640317 0.50011603 0.16996704 0.06798682 0.02719472 0.00119408 -0.00037280 0.00041086 -0.00054606 0.00078777 -0.00046261 0.00069825 -0.00115221 0.00854310 0.00441754 -0.00138654 0.00140145 -0.00133296 0.00238601 -0.00649423 0.01108756 -0.00267924 -0.00161220 0.02522144 -0.00793985 0.00867744 -0.01118773 0.01667819 -0.01421675 0.02314095 -0.02465470 0.16864277 0.09534213 -0.03041557 0.03166037 -0.03366749 0.05592751 -0.11594433 0.20279357 -0.07831075 0.22261366 0.24372025 -0.07838260 0.08618564 -0.11208941 0.17081904 -0.15165754 0.22623689 -0.22067682 1.24784346 0.40047130 -0.12466035 0.12438432 -0.11798054 0.19009681 -0.43367255 0.56505468 0.03834507 -3.02956193 0.35526650 -0.07840441 0.09039108 -0.15441101 0.06204570 0.86278602 -2.14268388 0.73873237 3.11181523 0.11367871 0.18142863 -0.29624171 0.66161511 -1.27381277 0.11935040 2.48838133 -1.27096453 -2.12180090 0.00916120 0.42491050 -0.52674377 0.16489660 1.33435041 -1.21156208 -1.76764692 1.36044116 1.16525248 0.00436727 0.41825086 0.23057158 -0.91758014 -0.22591518 1.52035061 0.89679622 -1.32879008 -0.59675286 0.00132581 0.22364310 0.57974741 0.23440778 -0.77187803 -1.33507796 -0.15617052 1.67913148 0.38051837 0.00041537 0.02948491 0.19846630 0.52063480 0.71493880 0.55337082 -0.53047601 -2.04957330 -0.28841497 0.00001075 0.01173381 0.05695972 0.12658309 0.15963700 0.32230582 0.68507329 1.39639122 0.14014067 2 -13.3523 -0.4674 * f-type ANO's, max 6 functions can be used 6 6 8.160681 3.264273 1.305709 0.522283 0.208913 0.083565 0.01478792 -0.06781732 0.16898122 -0.12225906 0.09585102 -1.39748751 0.18655097 0.47720675 -0.96967929 1.08645014 0.32011088 1.15697864 0.53205907 0.49407278 0.59557802 -1.56788714 -0.79403601 -0.70768378 0.39151455 -0.65916524 0.47306067 1.32472459 1.28034639 0.51548849 0.11989221 -0.33368904 -0.75614683 -0.45527050 -1.66955005 -0.36342873 0.01490595 -0.07704193 -0.17730856 -0.43857603 1.32127009 0.18646621 0 * g-type ANO's, max 4 functions can be used 4 4 4.269155 1.707662 0.683064 0.273226 0.08461472 -0.29958605 0.73105699 -1.01584696 0.62015203 -0.65360992 -0.27910357 1.32653997 0.42325329 0.74123011 -0.57973379 -1.25886817 0.08134657 0.32387260 0.93555012 0.82252017 0 * h-type ANO's, max 2 functions can be used 2 2 2.1345 0.8538 0.61699750 -0.99210015 0.53013827 1.04110616 0 ************************************************************************ /Ag.ano-rcc.Roos.21s18p13d6f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Ag Silver atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 4d,4d´,5s,5p (11/14). CASPT2 Correlation of 4p * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, remove 2 add 3, 0.4 scale factor * * 2p, remove 2 add 4, 0.4 scale factor * * 2d, remove 2 add 4, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Ag 2S(d10s1) 0.000 CASPT2 1/5 * * Ag 2D(d9s2) 0.000 CASPT2 1/5 * * Ag+ 1S(d10s0) 0.000 CASPT2 1/5 * * Ag- 1S(d10s2) 0.000 CASPT2 1/5 * * Ag 2S(d10s1) 0.010 CASPT2 1/5 * * * * Contraction range: 5s4p2d - 10s9p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Ag,2S) 2D(d9s2) IP EA * * MB: 5s4p2d -5311.90048326 4.482 6.581 -0.043(+) * * DZP:6s5p3d1f -5312.26745136 3.842 7.298 0.913 * * TZP:7s6p4d2f1g -5312.41610651 3.821 7.628 1.134 * * QZP:8s7p5d3f2g -5312.45039801 3.783 7.661 1.235 * * large:10s9p8d6f4g -5312.46421360 3.761 7.676 1.282 * * Primitive: -5312.46504966 3.761 7.675 1.147 * * Expt.(J-averaged) Expt:* 3.971 7.576 1.302 * * (+) only 4d,5s,5p active * * Polarizability: 72.90(CASSCF)(only 5s active), 36.69(CASPT2/FFPT) * * Orbital energies from d10s1 * ************************************************************************ Options OrbitalEnergies EndOptions 47.00 5 * s-type ANO's, max 10 functions can be used 21 10 26432394.5 3777215.23 770956.210 192774.005 55850.6676 18103.5019 6409.46968 2430.90956 971.774045 405.345464 174.263049 74.0750601 33.5395120 15.4333122 7.13057532 3.20721794 1.38121938 0.54025268 0.18455348 0.05022576 0.02009030 0.00024327 -0.00008247 0.00003590 -0.00001506 0.00000345 -0.00000449 0.00001122 -0.00001326 0.00002339 -0.00004161 0.00069978 -0.00023758 0.00010344 -0.00004338 0.00000994 -0.00001293 0.00003227 -0.00003802 0.00006738 -0.00012251 0.00196802 -0.00066968 0.00029166 -0.00012236 0.00002805 -0.00003650 0.00009136 -0.00010832 0.00019009 -0.00032969 0.00501223 -0.00171443 0.00074720 -0.00031333 0.00007179 -0.00009328 0.00023223 -0.00027174 0.00048681 -0.00092986 0.01236297 -0.00426269 0.00186006 -0.00078111 0.00017916 -0.00023341 0.00058741 -0.00070518 0.00121460 -0.00190433 0.03009886 -0.01056140 0.00461940 -0.00193644 0.00044336 -0.00057492 0.00141975 -0.00162723 0.00300887 -0.00655711 0.07269863 -0.02627018 0.01154155 -0.00485949 0.00111610 -0.00145797 0.00371083 -0.00457211 0.00758388 -0.00920248 0.16609268 -0.06422099 0.02848416 -0.01195088 0.00273367 -0.00353301 0.00860787 -0.00951154 0.01860301 -0.04905800 0.31573389 -0.13973938 0.06329679 -0.02686722 0.00618872 -0.00812100 0.02107593 -0.02707415 0.04244836 -0.02728987 0.38078241 -0.22482370 0.10652951 -0.04503258 0.01028129 -0.01316038 0.03080434 -0.03015519 0.07104564 -0.28184198 0.17988078 -0.10298823 0.05149998 -0.02328428 0.00555484 -0.00782495 0.02578611 -0.04822653 0.03871604 0.35040583 0.00989658 0.45550883 -0.31635894 0.14865918 -0.03515862 0.04754714 -0.13803929 0.21766380 -0.27572802 -0.57279969 0.00250560 0.59865417 -0.61947004 0.30088063 -0.06951918 0.08724471 -0.18329598 0.10167087 -0.56902707 4.38281743 -0.00186532 0.12024077 0.14484955 -0.06929050 0.01324108 -0.00999366 -0.05495295 0.33031175 0.39183937 -10.42962837 0.00102482 0.00711113 0.91531390 -0.86879229 0.23539132 -0.33341041 1.10351659 -2.20700125 3.37700574 12.65575332 -0.00066882 -0.00240617 0.25514387 -0.15807058 0.02057234 -0.00601138 -0.37589634 2.54559895 -7.44416740 -9.93799694 0.00042896 0.00100299 -0.00391311 1.01422701 -0.34336020 0.57839955 -1.96076010 0.08437921 7.70683341 5.80597720 -0.00009526 -0.00069465 0.00432417 0.35439449 -0.28903254 0.16605902 2.06004274 -2.69598027 -5.24986400 -2.74198375 0.00006521 0.00020978 -0.00117864 -0.00856018 0.40055932 -1.00932597 0.16688745 3.22185336 2.82006922 1.14697686 -0.00016093 0.00009651 0.00036057 0.00818942 0.72875608 -0.42150098 -1.77167680 -2.83857806 -1.57826250 -0.53039179 0.00013257 -0.00013411 -0.00007253 -0.00349795 0.11052600 1.25549415 1.32479873 1.51687333 0.71393042 0.22015124 5 -941.9914 -141.8740 -27.3655 -4.2717 -0.2380 * p-type ANO's, max 9 functions can be used 18 9 808951.845 117533.550 25567.6973 7171.53526 2423.57706 934.649140 395.880027 179.362744 85.0962790 41.6447133 20.3380365 10.0109845 4.98857747 2.27373513 1.01456283 0.40945662 0.16378265 0.06551304 0.00003471 -0.00001572 0.00000622 -0.00000268 0.00000602 -0.00000688 0.00001053 -0.00001399 0.00002566 0.00015050 -0.00006823 0.00002697 -0.00001160 0.00002607 -0.00002924 0.00004298 -0.00006055 0.00012985 0.00062444 -0.00028385 0.00011246 -0.00004847 0.00010898 -0.00012756 0.00020553 -0.00025546 0.00036894 0.00252444 -0.00115123 0.00045485 -0.00019538 0.00043957 -0.00047924 0.00065555 -0.00101425 0.00267530 0.00975485 -0.00448499 0.00178275 -0.00076969 0.00173070 -0.00207677 0.00351714 -0.00412602 0.00437528 0.03436734 -0.01601944 0.00634853 -0.00272749 0.00614731 -0.00658854 0.00857265 -0.01422994 0.04254390 0.10263466 -0.04935994 0.01980102 -0.00857370 0.01933162 -0.02369599 0.04166468 -0.04790223 0.04442554 0.23705538 -0.11941105 0.04793930 -0.02064391 0.04679158 -0.04910816 0.05943378 -0.11145099 0.39231921 0.37371280 -0.20088771 0.08279289 -0.03617792 0.08181636 -0.10754386 0.21228685 -0.21474334 -0.03454044 0.31987612 -0.14138767 0.05262144 -0.02175524 0.04820465 -0.01797315 -0.10499018 0.01251729 0.74110375 0.10395488 0.21580592 -0.11719799 0.05539381 -0.15063411 0.14115730 -0.02177973 0.55696504 -4.43242543 0.00566387 0.55014883 -0.33674124 0.15491869 -0.33653674 0.53469682 -1.46281577 1.22012940 7.68039520 0.00132767 0.34083162 -0.15842470 0.06403552 -0.13772414 -0.28140443 2.38550161 -4.17983864 -7.23898289 -0.00056624 0.04434435 0.47058296 -0.33672497 1.21674477 -1.36745755 -0.72218611 5.45936400 4.80062628 0.00019693 -0.00046516 0.57942405 -0.26538541 -0.38787020 1.74857324 -1.59151673 -4.80015420 -2.75819497 -0.00011618 0.00088055 0.16042538 0.28666479 -0.88658932 -0.16952725 2.79461245 3.40056375 1.43793112 0.00004663 -0.00026799 -0.00210119 0.46647651 0.06090749 -1.46581995 -2.52070222 -2.05442858 -0.72049432 -0.00001491 0.00008048 0.00255917 0.44795604 0.71333677 1.22940708 1.14722563 0.75610634 0.23949775 3 -127.0998 -22.3728 -2.7445 * p-type ANO's, max 8 functions can be used 13 8 971.774045 405.345464 174.263049 74.0750601 33.5395120 15.4333122 7.13057532 3.20721794 1.38121938 0.54025268 0.18455348 0.07382139 0.02952855 0.00119000 -0.00040171 0.00049600 -0.00067861 0.00069122 -0.00039796 0.00072971 -0.00118263 0.00438716 -0.00149522 0.00163807 -0.00160122 0.00323854 -0.00749489 0.00979578 -0.00269240 0.02511333 -0.00855382 0.01044568 -0.01392248 0.01564740 -0.01388633 0.02256038 -0.02526826 0.09528003 -0.03297480 0.03764962 -0.04128244 0.06807566 -0.13205708 0.18416366 -0.08108741 0.24414601 -0.08499246 0.10475062 -0.14158809 0.16380082 -0.15031877 0.22142753 -0.22752479 0.40123136 -0.13571855 0.14546657 -0.13582676 0.23676313 -0.48244864 0.47642008 0.05950178 0.35308679 -0.08189981 0.10429892 -0.16023589 -0.17011746 1.16187880 -1.98290428 0.73819993 0.11221944 0.19807889 -0.41383399 0.96736484 -1.02013755 -0.45015235 2.45095271 -1.32173003 0.01172402 0.44598946 -0.53420234 -0.36530172 1.51137184 -0.66184854 -1.87776363 1.43550794 0.00702064 0.41771091 0.45550877 -0.75937808 -0.79661112 1.22289224 1.06509239 -1.38255459 0.00217947 0.18403466 0.55297867 0.66240579 -0.31264707 -1.36411201 -0.33628083 1.69406770 0.00028023 0.00516437 0.04119334 0.25639381 0.75964436 0.79292709 -0.43787209 -2.03919822 -0.00002168 0.00605673 0.02412452 0.05929298 0.09046870 0.26836575 0.74779137 1.38792846 2 -14.4807 -0.5121 * f-type ANO's, max 6 functions can be used 6 6 8.857112 3.542845 0.566855 0.226742 0.090696 0.036278 0.05587682 -0.17567160 0.08187778 -0.04339462 1.27135767 -0.20231482 -0.44986178 0.91016852 -0.51668950 -0.08142392 -0.67775328 0.15684926 -0.91260237 -0.26822471 0.99883434 0.39058301 0.10763213 -0.23971735 0.19679579 -0.50653283 -1.29788356 -1.04769246 -0.04569512 0.78351871 -0.17301120 0.06395163 0.14131942 1.18345260 -0.11476618 -1.47342454 0.06173133 -0.03371976 -0.11804128 0.19532145 0.20000286 1.37494443 0 * g-type ANO's, max 4 functions can be used 4 4 4.875135 1.950054 0.780021 0.312008 0.08322980 -0.30092047 0.63886518 -1.07595154 0.61618460 -0.67150101 -0.18732203 1.33555781 0.43229951 0.77990966 -0.65384985 -1.19446058 0.07334476 0.28191539 1.00793868 0.75000113 0 * h-type ANO's, max 2 functions can be used 2 2 2.4375 0.9750 0.62830780 -0.98497611 0.51819221 1.04710336 0 ************************************************************************ /Cd.ano-rcc.Roos.21s19p13d6f4g2h.10s8p8d5f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Cd Cadmium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5s,5p (2/4). CASPT2 Correlation of 4d * * Basic primitive: K. Faegri 20s16p11d * * Augmented: 1s, 0.4 scale factor * * 3p, 0.4 scale factor * * 2d, 0.4 scale factor * * 6f, 4g CASPT2 optimized * * 2h functions added with exp 1.25*g * * * * Contraction: State Field Method Weight * * Cd 1S(s2p0) 0.000 CASPT2 1/4 * * Cd 3P(s1p1) 0.000 CASPT2 1/4 * * Cd+ 2S(s1p0) 0.000 CASPT2 1/4 * * Cd 1S(s2p0) 0.010 CASPT2 1/4 * * * * Contraction range: 5s4p2d - 10s8p8d5f4g * * Results(eV) * * Contraction CASPT2(Cd,2S) 3P P 2S * * MB: 5s4p2d -5590.30965588 3.326 8.160 * * DZP:6s5p3d1f -5590.59577472 3.721 8.607 * * TZP:7s6p4d2f1g -5590.65853768 3.789 8.782 * * QZP:8s7p5d3f2g -5590.67475870 3.776 8.807 * * large:10s8p8d6f4g -5590.67999080 3.770 8.819 * * Primitive: -5590.68028517 3.778 8.846 * * Expt.(J-averaged) 3.874 8.993 * * Polarizability: 57.37(CASSCF), 46.89(CASPT2) Others:49.7+-1.6 * ************************************************************************ Options OrbitalEnergies EndOptions 48.00 5 * s-type ANO's, max 10 functions can be used 21 10 27563063.3 4023923.89 831028.280 209117.070 60794.2054 19739.6940 6994.00924 2653.33413 1060.81572 442.593459 190.585656 81.1318646 36.8534197 17.0183020 7.90105891 3.59848804 1.57017494 0.62925059 0.22361714 0.08944686 0.03577874 0.00025203 -0.00008577 0.00003752 -0.00001589 0.00000407 -0.00000730 0.00001079 -0.00001473 0.00002340 -0.00004295 0.00070778 -0.00024121 0.00010553 -0.00004469 0.00001145 -0.00002054 0.00003033 -0.00004122 0.00006570 -0.00012437 0.00197705 -0.00067535 0.00029557 -0.00012520 0.00003209 -0.00005756 0.00008504 -0.00011682 0.00018480 -0.00032716 0.00499125 -0.00171365 0.00075051 -0.00031776 0.00008143 -0.00014610 0.00021559 -0.00028956 0.00046537 -0.00094233 0.01220977 -0.00422611 0.00185309 -0.00078567 0.00020142 -0.00036124 0.00053439 -0.00074966 0.00116966 -0.00179547 0.02944651 -0.01036621 0.00455616 -0.00192863 0.00049416 -0.00088694 0.00130650 -0.00169400 0.00278847 -0.00674181 0.07051102 -0.02555770 0.01128190 -0.00479589 0.00123030 -0.00220569 0.00327177 -0.00480059 0.00728679 -0.00757747 0.16053338 -0.06207576 0.02765856 -0.01172057 0.00300295 -0.00539454 0.00792387 -0.00964236 0.01658083 -0.05164741 0.30760117 -0.13554401 0.06162248 -0.02640986 0.00678631 -0.01216380 0.01813554 -0.02859687 0.04171601 -0.01142319 0.38206303 -0.22186857 0.10538233 -0.04502311 0.01154382 -0.02079784 0.03032305 -0.03012825 0.06006369 -0.31396239 0.19308464 -0.11908531 0.05989756 -0.02711829 0.00706148 -0.01256211 0.01996200 -0.05947090 0.06367445 0.42108965 0.01335631 0.42137574 -0.29014473 0.13771907 -0.03607067 0.06496562 -0.10113908 0.23516857 -0.29827316 -0.88473279 0.00215472 0.61555856 -0.62631179 0.30755544 -0.08056275 0.14884544 -0.21707989 0.07180403 -0.38437644 5.11163139 -0.00174999 0.14196017 0.07406280 -0.02899778 0.00635022 -0.02146948 0.02879083 0.49982826 -0.23764930 -11.36864237 0.00111298 0.00683915 0.91796893 -0.85922944 0.25515310 -0.47088037 0.77132841 -2.60074401 4.45208027 13.48505960 -0.00066605 -0.00201725 0.29757390 -0.25086537 0.06457750 -0.16062787 0.21919208 2.97845397 -8.65164166 -10.50230493 0.00034199 0.00110629 -0.00408073 1.00250711 -0.39927908 1.18039500 -2.66944814 -0.07635180 8.88843820 6.18130218 -0.00015471 -0.00063956 0.00567657 0.41270898 -0.31210466 -0.15262761 2.86917188 -3.11845140 -6.55367422 -3.11390653 0.00007563 0.00031218 -0.00218277 -0.01285749 0.27158689 -1.43661332 -0.26467454 4.86425230 4.67037261 1.67202665 -0.00003851 -0.00016199 0.00110719 0.01042088 0.73646069 0.18629623 -1.99250356 -4.45321243 -3.08530527 -0.92882129 0.00001145 0.00004794 -0.00032361 -0.00281706 0.21905824 0.94884000 1.55966849 1.90698921 1.10916024 0.29702919 5 -986.0920 -149.6724 -29.2991 -4.7426 -0.2809 * p-type ANO's, max 9 functions can be used 19 8 914994.370 132787.711 28725.0465 7990.89292 2678.94666 1026.57029 432.700620 195.351086 92.4471168 45.1795981 22.1047361 10.8855916 5.43069145 2.48455863 1.11712599 0.45575952 0.18230380 0.07292152 0.02916860 0.00003415 -0.00001557 0.00000626 -0.00000134 0.00000339 -0.00000478 0.00000623 -0.00001558 0.00014598 -0.00006662 0.00002676 -0.00000573 0.00001453 -0.00002061 0.00002609 -0.00006136 0.00059823 -0.00027370 0.00011020 -0.00002362 0.00005964 -0.00008338 0.00011251 -0.00030394 0.00239519 -0.00109946 0.00044149 -0.00009449 0.00024025 -0.00034465 0.00041754 -0.00086845 0.00920949 -0.00426057 0.00172103 -0.00036922 0.00092977 -0.00128693 0.00180674 -0.00527576 0.03249362 -0.01523653 0.00613641 -0.00131344 0.00334731 -0.00484041 0.00569492 -0.01070084 0.09787366 -0.04729822 0.01927963 -0.00414228 0.01041466 -0.01432439 0.02072941 -0.06365835 0.22951604 -0.11613114 0.04737841 -0.01013776 0.02626340 -0.03624777 0.05245230 -0.04556759 0.37027905 -0.19983936 0.08368002 -0.01804492 0.04565139 -0.05782958 0.11424601 -0.32482337 0.32834806 -0.15156191 0.05824584 -0.01225963 0.03343710 -0.05357039 0.04216801 0.26138690 0.11256543 0.19726260 -0.11019146 0.02428066 -0.06830800 0.12210570 -0.11202049 -0.45105514 0.00698855 0.54888392 -0.34145776 0.07811641 -0.19321922 0.21173599 -0.66001699 3.36402376 0.00131843 0.35560468 -0.17520260 0.03653761 -0.13462615 0.31498805 0.06500803 -6.22451302 -0.00058087 0.04877608 0.46365097 -0.12951832 0.49483992 -1.24722268 2.49681212 5.97856909 0.00020122 -0.00049384 0.58770151 -0.17902835 0.44272056 0.30318821 -3.82445280 -3.92198491 -0.00012528 0.00101396 0.16395162 -0.00496121 -0.79324115 1.55316563 2.92437748 1.92697434 0.00005825 -0.00035976 -0.00377261 0.35279661 -0.62342547 -1.66069567 -1.21387849 -0.70738200 -0.00002762 0.00016514 0.00450614 0.53370392 0.49522009 0.16506020 -0.18646025 0.03145911 0.00000871 -0.00005173 -0.00134373 0.25088069 0.41009087 0.61073290 0.46800216 0.12551002 3 -134.1545 -24.0614 -3.1173 * d-type ANO's, max 8 functions can be used 13 8 1060.81572 442.593459 190.585656 81.1318646 36.8534197 17.0183020 7.90105891 3.59848804 1.57017494 0.62925059 0.22361714 0.08944685 0.03577874 0.00112961 -0.00038195 0.00049521 -0.00059231 0.00074055 -0.00053771 0.00013320 -0.00033857 0.00411185 -0.00140161 0.00173199 -0.00152277 0.00206267 -0.00491066 -0.01187023 -0.00765789 0.02372246 -0.00809460 0.01046851 -0.01216538 0.01540001 -0.01389703 -0.00685585 -0.01233971 0.09073334 -0.03143745 0.03977027 -0.03929610 0.05247699 -0.09501081 -0.19793413 -0.14421743 0.23647754 -0.08263868 0.10844777 -0.12830789 0.16728191 -0.16585063 -0.12596355 -0.16674494 0.39880750 -0.13550167 0.16137504 -0.12952544 0.14595987 -0.32242208 -0.69783379 -0.32567369 0.36195009 -0.08708663 0.08165498 -0.09864070 0.03579634 0.51843384 2.14397092 1.53759045 0.11813018 0.19246875 -0.38626964 0.71000582 -1.08028735 0.63900533 -2.31431422 -2.12051225 0.00657323 0.45595010 -0.55624381 -0.05850101 1.19222446 -1.70714476 1.42397233 1.91782441 0.00083067 0.42322611 0.47335082 -0.92007216 -0.21071329 1.82309699 -0.45367799 -1.55644971 -0.00032719 0.15990757 0.56901406 0.64336612 -0.83896953 -1.44163955 -0.36206452 1.63024067 0.00017545 -0.00109498 0.01781505 0.36373131 0.92582358 0.59918370 1.04031575 -1.83865126 -0.00006157 0.00445263 0.02528073 0.08905607 0.15567122 0.30062087 -0.96493133 1.24177350 2 -15.843 -0.7205 * f-type ANO's, max 5 functions can be used 6 5 8.802300 3.520920 0.563347 0.225338 0.090135 0.036054 0.03816491 -0.10705161 0.02667537 -0.11838675 1.29310345 -0.47887546 0.86090849 -0.47149649 -0.02517274 -0.77122142 -0.91070910 -0.33824019 0.99596341 0.37195009 0.20353562 0.23907610 -0.47814683 -1.38336604 -1.12236816 -0.26108487 -0.16919988 0.08257799 0.23839618 1.55814103 0.22794974 0.06207494 -0.03423662 -0.12609689 -0.23329450 -0.05888348 0 * g-type ANO's, max 5 functions can be used 4 4 4.299747 0.687959 0.275183 0.110073 0.27085788 -0.85603097 0.46159827 -0.06490695 0.99914592 0.10814097 -0.77953590 0.21915845 -0.16072960 0.52922387 1.23183427 -0.75598839 0.10027534 -0.09493843 -0.15659483 1.25960285 0 * h-type ANO's, max 2 functions can be used 2 2 0.8599 0.3439 1.01243310 -0.58282573 -0.02447528 1.16795016 0 ************************************************************************ /In.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * In Indium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5s and 5p orbitals. 4d correlated in CASPT2 * * Basic primitive: 20s18p11d from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 5f two for 4d and three more diffuse. Optimized CASPT2 * * 3g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * In(2P,s2p) 0.000 CASPT2 1/4 * * In(4P,sp2) 0.000 CASPT2 1/4 * * In+(1S,s2) 0.000 CASPT2 1/4 * * In(2P,s2p) 0.005 CASPT2 1/4 * * * * Contraction range: 5s4p2d - 10s9p8d5f3g * * Results(eV) * * Contraction CASPT2(In,2P) IP 4P * * MB: 5s4p2d -5877.0910712513 4.959 3.316 * * DZP:6s5p3d1f -5877.4493217384 5.266 4.113 * * TZP:7s6p4d2f1g -5877.5391036640 5.529 4.368 * * QZP:8s7p5d3f2g -5877.5630429544 5.603 4.396 * * large:10s9p8d5f2g -5877.5699512296 5.620 4.410 * * Primitive: -5877.5722713806 5.634 4.404 * * Expt. 5.602 4.350 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2pn we obtain(largest basis set)* * 2P J=1/2 0.000 IP(2P,J=1/2 to 1S, J=0): 4.24 (4.17) * * J=3/2 0.261(0.274) EA(3P,J=0 to 4S, J=3/2): 0.32 (0.3?) * * Expt data within parenthesis * * * * The In dimer 3Pi_u state: CASPT2 results with 5s,5p active * *(6/8) with and without counterpoise correction (CP). Contraction: * *10s9p8d5f2g 4d correlated at the CASPT2 level, no level shift, * * Focktype=G1. The D_0 include spin-orbit coupling (-0.279 eV). * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 3.119 3.123 2.959 2.970 * * D_0(eV) 1.033 1.018 1.151 0.829 0.77 * * omega_e 107 107 122 121 * ************************************************************************ Options OrbitalEnergies EndOptions 49.00 4 * s-type ANO's, max 10 functions can be used 22 10 29246626.8 4349050.46 907295.897 229517.227 66902.3133 21746.7260 7707.10357 2923.64754 1168.83930 487.777829 210.391754 89.7406260 40.8927632 18.9437760 8.83300541 4.07300477 1.80091017 0.74002614 0.27282881 0.08236298 0.03294519 0.01317808 0.00025791 -0.00008811 0.00003873 -0.00001663 0.00000474 -0.00000873 0.00001177 -0.00001478 0.00002402 -0.00001914 0.00070881 -0.00024250 0.00010661 -0.00004577 0.00001304 -0.00002402 0.00003238 -0.00004045 0.00006571 -0.00005420 0.00196773 -0.00067478 0.00029677 -0.00012744 0.00003631 -0.00006688 0.00009019 -0.00011396 0.00018536 -0.00014216 0.00492631 -0.00169763 0.00074714 -0.00032072 0.00009133 -0.00016833 0.00022682 -0.00028006 0.00045424 -0.00040289 0.01195384 -0.00415325 0.00183005 -0.00078655 0.00022427 -0.00041278 0.00055712 -0.00071929 0.00117366 -0.00077541 0.02855978 -0.01008470 0.00445395 -0.00191170 0.00054389 -0.00100380 0.00135110 -0.00160860 0.00259484 -0.00280618 0.06779673 -0.02464161 0.01092894 -0.00470885 0.00134488 -0.00247142 0.00334200 -0.00452186 0.00743506 -0.00330283 0.15385252 -0.05944599 0.02660430 -0.01143258 0.00324827 -0.00601043 0.00807606 -0.00899232 0.01434854 -0.02102418 0.29760869 -0.13037089 0.05947485 -0.02582409 0.00740082 -0.01356983 0.01842078 -0.02686600 0.04476047 -0.00616750 0.38264475 -0.21775466 0.10360803 -0.04489884 0.01272247 -0.02371829 0.03174414 -0.02882071 0.04432177 -0.12763210 0.20935323 -0.13725469 0.06932726 -0.03152467 0.00931914 -0.01660084 0.02342690 -0.06089502 0.10855336 0.15848752 0.01850834 0.37803016 -0.25738309 0.12350877 -0.03659484 0.06645008 -0.09374091 0.21162917 -0.38263679 -0.35953242 0.00166318 0.63244031 -0.62852434 0.31258208 -0.08945422 0.17447632 -0.23756925 0.07668781 -0.08230257 2.07364441 -0.00149321 0.17141469 -0.01263320 0.02007281 -0.01175133 0.00045357 0.00461524 0.54059769 -1.06251472 -4.32659410 0.00099605 0.00709172 0.91076010 -0.83463731 0.28470456 -0.52801497 0.79529103 -2.53100367 5.76087520 4.58998920 -0.00062213 -0.00120174 0.35331605 -0.36871591 0.09807440 -0.27737282 0.35525035 2.68093591 -9.89789087 -2.84557945 0.00032421 0.00072716 -0.00227702 0.98432373 -0.40303103 1.43828972 -3.01108605 0.25366548 9.58610103 0.90535909 -0.00014422 -0.00047450 0.00669072 0.47762685 -0.45956999 -0.24332182 3.37865895 -3.13915036 -6.53822362 0.30546656 0.00006003 0.00019452 -0.00222986 -0.00622446 0.49036398 -1.56038750 -1.08257917 3.94035655 3.68085969 -1.01325469 -0.00002948 -0.00010205 0.00113930 0.00903910 0.84703509 0.75796627 -1.41526557 -3.96932681 -2.22684737 2.33294360 0.00001745 0.00005893 -0.00065382 -0.00505169 -0.06388988 0.50726387 1.79981906 2.71920342 1.13211718 -3.70906041 -0.00000545 -0.00001851 0.00020501 0.00160368 0.03764275 -0.02999921 -0.28717150 -0.48728256 -0.08654550 2.50329470 5 -1031.3960 -157.7925 -31.3809 -5.3041 -0.3966 * p-type ANO's, max 9 functions can be used 19 9 1193833.48 173045.589 37088.0119 10163.4813 3355.69619 1270.34787 530.647407 238.127140 112.272655 54.8418672 27.1304599 13.3148243 6.63680875 3.08681956 1.44141655 0.62992186 0.15532528 0.04785412 0.01914164 0.00002981 -0.00001367 0.00000560 -0.00000123 0.00000264 -0.00000406 0.00000575 -0.00000574 0.00001208 0.00012372 -0.00005681 0.00002325 -0.00000510 0.00001086 -0.00001699 0.00002457 -0.00002303 0.00004242 0.00049349 -0.00022708 0.00009310 -0.00002052 0.00004449 -0.00006701 0.00009171 -0.00009977 0.00024335 0.00193242 -0.00089241 0.00036525 -0.00007976 0.00016760 -0.00027008 0.00040626 -0.00034094 0.00045343 0.00734465 -0.00341294 0.00140311 -0.00031063 0.00068175 -0.00099844 0.00130899 -0.00158431 0.00447196 0.02601059 -0.01224263 0.00502482 -0.00109390 0.00227542 -0.00375400 0.00581679 -0.00448753 0.00403721 0.08032087 -0.03877587 0.01606788 -0.00357148 0.00790146 -0.01136090 0.01448806 -0.01886313 0.05782451 0.19795730 -0.09987199 0.04149720 -0.00901147 0.01851482 -0.03145654 0.05052728 -0.03530337 0.01209612 0.34776656 -0.18634512 0.07909758 -0.01780596 0.04049172 -0.05479939 0.06296398 -0.10495352 0.39657226 0.35646680 -0.18469139 0.07596901 -0.01579868 0.02830377 -0.06502228 0.13534870 -0.02699726 -0.39704887 0.15528253 0.10379093 -0.06501276 0.01296499 -0.01553912 0.07675646 -0.22571532 -0.00785436 0.98342930 0.01701180 0.51176795 -0.31343292 0.07744827 -0.19496747 0.20279099 -0.13534158 0.74261945 -4.28469758 0.00096177 0.43872139 -0.27014649 0.05331965 -0.07835856 0.36102053 -0.89230187 -0.32295005 7.09975697 -0.00033103 0.08336157 0.34617140 -0.08453966 0.12965921 -0.84086052 3.03581022 -1.69037893 -6.64616539 0.00007479 -0.00046576 0.62379647 -0.22228801 0.81100204 -0.54555346 -3.23954288 2.83844866 4.27223770 -0.00006193 0.00137601 0.24898373 -0.00295315 -0.82483757 1.63593519 1.42202869 -2.07439690 -1.76216466 0.00001185 -0.00022990 0.00937333 0.61218486 -0.71065702 -1.28148742 0.09443629 1.43817287 0.61509271 -0.00000660 0.00012276 -0.00202255 0.49504485 0.95524696 0.51580575 -1.02602739 -1.84185991 -0.48827287 0.00000272 -0.00005038 0.00074729 0.00849781 0.03737631 0.29663553 1.09533729 1.38899670 0.28592910 4 -141.4956 -25.8908 -3.5810 -0.2006 * d-type ANO's, max 8 functions can be used 13 8 1168.83930 487.777829 210.391754 89.7406260 40.8927632 18.9437760 8.83300541 4.07300477 1.80091017 0.74002614 0.27282881 0.10913152 0.04365261 0.00104537 -0.00037239 0.00042852 -0.00043814 0.00070530 -0.00068459 0.00012887 -0.00004096 0.00375564 -0.00134300 0.00146511 -0.00127992 0.00155847 -0.00305928 0.00529429 0.01411668 0.02184210 -0.00784775 0.00900356 -0.00907570 0.01430201 -0.01513176 0.00652619 0.01019235 0.08436507 -0.03069389 0.03434125 -0.03184496 0.04369414 -0.06861772 0.09189186 0.24400104 0.22489440 -0.08284870 0.09648551 -0.09834859 0.15794919 -0.17794235 0.09880658 0.20162567 0.39215536 -0.14055380 0.14906988 -0.12603578 0.13749201 -0.22620818 0.36872417 0.74472891 0.37177704 -0.10035191 0.08792400 -0.07900675 0.11691310 0.15474555 -0.74590947 -2.67193849 0.13089576 0.18035591 -0.32601550 0.45143457 -1.00807777 1.10592276 0.00794628 3.28070812 0.00907980 0.46231468 -0.53408937 0.29321042 0.68873198 -1.83709989 1.02291525 -2.55028597 0.00070884 0.42704375 0.36030846 -0.87659435 0.51662444 1.38686620 -1.59181724 1.60936336 -0.00026979 0.14737580 0.57221369 0.13317745 -1.18264904 -0.40366119 1.96916383 -1.07161659 0.00013889 -0.00106253 0.15306141 0.67059129 0.57420845 -0.63116260 -2.05481052 0.74608727 -0.00004907 0.00360959 0.04722970 0.16751281 0.40933762 0.88547045 1.23541572 -0.33509459 2 -17.3377 -1.0082 * f-type ANO's, max 5 functions can be used 5 5 2.568277 1.027310 0.410924 0.164369 0.065747 0.49012676 -0.75589062 0.85460200 -0.65454730 0.18610835 0.50065865 0.21470214 -1.15161472 1.37361142 -0.51927634 0.19536384 0.66426558 0.34682279 -1.63575660 0.99957134 -0.00099666 0.14287890 0.58997173 1.03737391 -1.52798458 0.00560668 0.02239308 0.08634058 0.18328144 1.40121310 0 * g-type ANO's, max 3 functions can be used 3 3 2.851342 0.954500 0.381800 0.48991187 -0.81305503 0.65935935 0.63969271 0.41914695 -1.17706157 0.07274733 0.54169300 1.12902156 0 ************************************************************************ /Sn.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Sn Stannum atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5s and 5p orbitals. 4d correlated in CASPT2 * * Basic primitive: 20s18p11d from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 5f two for 3d and three more diffuse. Optimized CASPT2 * * 3g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * Sn(3P,s2p2) 0.000 CASPT2 1/8 * * Sn(1D,s2p2) 0.000 CASPT2 1/8 * * Sn+(2P,s2p1) 0.000 CASPT2 1/8 * * Sn-(4S,s2p3) 0.000 CASPT2 1/8 * * Sn(GS) 0.010 CASPT2 1/2 * * * * Contraction range: 5s4p2d - 10s9p8d5f3g * * Results(eV) * * Contraction CASPT2(Sn,3P) IP EA 1D * * MB: 5s4p2d -6172.4538913314 6.977 0.146 0.932 * * DZP:6s5p3d1f -6172.8112706362 7.226 1.025 0.906 * * TZP:7s6p4d2f1g -6172.9236227124 7.312 1.351 0.777 * * QZP:8s7p5d4f2g -6172.9507968942 7.372 1.438 0.686 * * large:10s9p8d5f2g -6172.9641341242 7.386 1.460 0.660 * * Primitive: -6172.9643609333 7.386 1.460 0.660 * * Expt.(J-averaged) 7.387 1.397 0.762 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2pn we obtain(largest basis set)* * 3P J=0 0.000 IP(3P,J=0 to 2P, J=1/2): 7.37 (7.34) * * J=1 0.179(0.210) EA(3P,J=0 to 4S, J=3/2): 1.10 (1.11) * * J=2 0.378(0.425) * * 1D J=2 1.059(1.067) * * 1S J=0 2.266 Expt data within parenthesis * * * * The Sn dimer 3Sigma_g- state: CASPT2 results with 5s,5p * * active (8/8) with and without counterpoise correction (CP). * * Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level, * * No level shift, Focktype=G1. * * The D_0 includes spin-orbit coupling (-0.49 eV). * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 2.807 2.808 2.733 2.738 * * D_0(eV) 1.448 1.426 1.754 1.703 1.90 * * w_e(cm-1) 182 181 191 190 * ************************************************************************ Options OrbitalEnergies EndOptions 50.00 4 * s-type ANO's, max 10 functions can be used 22 10 30478431.6 4625993.26 976417.834 248618.795 72736.2434 23688.1235 8402.61916 3188.63522 1274.98676 532.192307 229.810408 98.2017082 44.8412729 20.8208529 9.74349605 4.53424229 2.02629829 0.84940458 0.32027879 0.10083040 0.04033216 0.01613286 0.00026705 -0.00009159 0.00004045 -0.00001761 0.00000527 -0.00000881 0.00001238 -0.00001410 0.00002471 -0.00001628 0.00071657 -0.00024610 0.00010871 -0.00004732 0.00001416 -0.00002368 0.00003326 -0.00003774 0.00006580 -0.00004378 0.00197671 -0.00068050 0.00030071 -0.00013093 0.00003920 -0.00006553 0.00009202 -0.00010530 0.00018548 -0.00012097 0.00490564 -0.00169691 0.00075037 -0.00032661 0.00009774 -0.00016348 0.00022959 -0.00025833 0.00044562 -0.00030271 0.01181000 -0.00411913 0.00182365 -0.00079468 0.00023807 -0.00039779 0.00055854 -0.00064928 0.00116575 -0.00073317 0.02795950 -0.00990560 0.00439556 -0.00191320 0.00057207 -0.00095790 0.00134580 -0.00147513 0.00245815 -0.00178037 0.06580018 -0.02399014 0.01068948 -0.00466906 0.00140088 -0.00233785 0.00328203 -0.00395155 0.00739275 -0.00430474 0.14866853 -0.05746567 0.02583177 -0.01125804 0.00336258 -0.00564233 0.00793481 -0.00828909 0.01288395 -0.01056037 0.28935885 -0.12628460 0.05782214 -0.02544376 0.00765837 -0.01275899 0.01791762 -0.02284971 0.04548992 -0.02362280 0.38205848 -0.21407622 0.10208857 -0.04487602 0.01337794 -0.02258566 0.03186410 -0.02909884 0.03526909 -0.04320850 0.22254427 -0.15039124 0.07616977 -0.03491841 0.01077719 -0.01760720 0.02472106 -0.04879694 0.13214417 -0.03400758 0.02348928 0.34255445 -0.23168260 0.11251445 -0.03502112 0.05788768 -0.08220904 0.15501818 -0.41768423 0.13024408 0.00116135 0.64258385 -0.62698767 0.31598510 -0.09546134 0.16766831 -0.24658824 0.13988254 0.05851122 0.39947624 -0.00119845 0.19702277 -0.08014233 0.05865564 -0.02393534 0.02388215 -0.00933317 0.35459251 -1.36828415 -0.16846516 0.00084561 0.00771614 0.89787907 -0.81412590 0.29153670 -0.49676403 0.73674060 -1.79652459 5.94602627 -2.27418917 -0.00055567 -0.00049979 0.39977856 -0.45905262 0.14221745 -0.31851610 0.54178217 1.17917876 -9.48812472 4.94671363 0.00029815 0.00040131 0.00015134 0.96530205 -0.42483876 1.30278125 -3.09850247 2.08599423 8.47251796 -5.56530514 -0.00013639 -0.00033796 0.00753004 0.53105185 -0.51144809 0.04386162 3.09075092 -4.57126404 -4.98958970 4.61424377 0.00005800 0.00013688 -0.00255977 -0.00448766 0.50791577 -1.72216521 -0.52829776 4.60494814 1.96173833 -3.59407805 -0.00002749 -0.00008605 0.00150253 0.00758948 0.81672123 0.68538687 -1.83211773 -3.76961287 0.06152196 4.02896853 0.00001606 0.00004227 -0.00075156 -0.00503740 -0.01693324 0.59744736 1.80138253 1.95812192 -1.42001377 -4.55874321 -0.00000493 -0.00001350 0.00023832 0.00153938 0.03123539 -0.00263888 -0.14635271 -0.01162628 1.21159139 2.52774329 5 -1077.8331 -166.1590 -33.5339 -5.8795 -0.5080 * p-type ANO's, max 9 functions can be used 19 9 1224643.53 177456.003 37958.6836 10372.4236 3414.51095 1289.09077 537.195567 240.599182 113.302609 55.3080046 27.3028315 13.4581595 6.74330142 3.13136544 1.46412063 0.65369320 0.18811129 0.06053112 0.02421245 0.00003177 -0.00001466 0.00000611 -0.00000143 0.00000246 -0.00000378 0.00000437 -0.00000759 0.00001291 0.00013147 -0.00006075 0.00002529 -0.00000592 0.00001012 -0.00001563 0.00001852 -0.00003116 0.00004699 0.00052308 -0.00024223 0.00010104 -0.00002373 0.00004106 -0.00006251 0.00007019 -0.00012712 0.00024938 0.00204420 -0.00095001 0.00039556 -0.00009233 0.00015658 -0.00024439 0.00030118 -0.00048092 0.00055495 0.00775481 -0.00362793 0.00151788 -0.00035753 0.00062364 -0.00093965 0.00101220 -0.00193736 0.00443624 0.02741763 -0.01299461 0.00542624 -0.00126430 0.00212984 -0.00335530 0.00426364 -0.00654979 0.00572759 0.08434912 -0.04105159 0.01731991 -0.00409254 0.00717789 -0.01073963 0.01124769 -0.02244413 0.05654314 0.20596738 -0.10482588 0.04433219 -0.01031917 0.01723896 -0.02749634 0.03631199 -0.05331988 0.02813586 0.35477330 -0.19203742 0.08310431 -0.01983856 0.03550615 -0.05193998 0.04894302 -0.11352785 0.37346833 0.35051023 -0.17865151 0.07401676 -0.01664662 0.02521611 -0.04646500 0.08577895 -0.07915707 -0.33303090 0.14357678 0.12972805 -0.08002940 0.01815160 -0.02362344 0.05697102 -0.14949975 0.12689828 0.76811868 0.01372445 0.52683157 -0.33465563 0.08707648 -0.16767970 0.22207866 -0.11496842 0.64693981 -4.01285485 0.00109667 0.41426999 -0.24721522 0.05302267 -0.07412076 0.22137174 -0.57524941 0.09489215 7.00378612 -0.00046156 0.07213720 0.39880420 -0.11238428 0.18052800 -0.61741942 1.78032792 -2.88363052 -6.81785643 0.00013610 -0.00097433 0.61347649 -0.23143876 0.61886861 -0.66091570 -1.22658259 4.37491393 4.63461305 -0.00008501 0.00129194 0.20828714 0.00764026 -0.63409795 1.58083323 -0.37331186 -3.09699256 -2.08123531 0.00002167 -0.00028528 0.00721463 0.59335601 -0.72606315 -0.75643329 1.42316143 1.67382246 0.74588776 -0.00001084 0.00013401 -0.00073534 0.48822348 0.67856035 -0.47984496 -2.01258811 -1.32199007 -0.45130241 0.00000431 -0.00005339 0.00026976 0.04358747 0.37537087 0.92648080 1.37971244 0.69423143 0.20268635 4 -149.0442 -27.7788 -4.0461 -0.2671 * d-type ANO's, max 8 functions can be used 13 8 1274.98676 532.192307 229.810408 98.2017082 44.8412729 20.8208529 9.74349605 4.53424229 2.02629829 0.84940458 0.32027879 0.12811152 0.05124461 0.00098382 -0.00036631 0.00028691 -0.00047016 0.00052566 -0.00078903 0.00049506 -0.00010487 0.00349760 -0.00130366 0.00098931 -0.00148719 0.00118213 -0.00171558 0.00440002 0.01462657 0.02043399 -0.00767166 0.00600228 -0.00977082 0.01062396 -0.01597919 0.01261798 0.00924301 0.07955559 -0.03018937 0.02329747 -0.03625842 0.03307408 -0.04933955 0.08716382 0.25201244 0.21606892 -0.08324239 0.06596556 -0.10860647 0.11943442 -0.18452764 0.16828742 0.21624602 0.38664911 -0.14509210 0.10827076 -0.15897807 0.12164098 -0.14945991 0.31325983 0.78799343 0.37871047 -0.11097176 0.07128503 -0.09455446 0.10450711 -0.09344185 -0.47084320 -2.79717011 0.14095710 0.17191102 -0.20033293 0.43383681 -0.69247945 1.27372457 -0.72927882 3.39583984 0.01124745 0.46867856 -0.39855860 0.50130595 0.14636900 -1.50260368 1.92921000 -2.58375290 0.00060297 0.42854350 0.08613249 -0.85966857 0.88301548 0.50732894 -2.23529811 1.55769189 -0.00021944 0.13694515 0.54693738 -0.19831957 -1.04174331 0.72077899 2.14149826 -0.93714818 0.00010806 -0.00068268 0.38061063 0.61964179 0.02456337 -1.43871590 -1.77710501 0.58125581 -0.00003905 0.00324229 0.10561160 0.23467171 0.77287637 1.06850162 0.87916727 -0.23707307 2 -18.8897 -1.3110 * f-type ANO's, max 5 functions can be used 5 5 2.884249 1.153699 0.428330 0.171332 0.068530 0.48721579 -0.53293469 0.82335546 -0.81900059 0.28364345 0.51336987 0.01226406 -0.75255169 1.43368408 -0.65524125 0.19167464 0.62430292 -0.29300388 -1.39693019 1.13801354 -0.00566395 0.34018993 0.74826365 0.58859725 -1.62596614 0.01075229 0.08175122 0.15070680 0.35140361 1.35576033 0 * g-type ANO's, max 3 functions can be used 3 3 1.442123 0.535412 0.214164 0.86295642 -0.71117014 0.48151690 0.19631286 0.85869978 -1.18362744 0.07990827 0.33949406 1.21685278 0 ************************************************************************ /Sb.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Sb Antimon atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5s and 5p orbitals. 4d correlated in CASPT2 * * Basic primitive: 20s18p11d from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 5f two for 3d and three more diffuse. Optimized CASPT2 * * 3g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * Sb(4S,s2p3) 0.000 CASPT2 1/8 * * Sb(2D,s2p3) 0.000 CASPT2 1/8 * * Sb+(3P,s2p2) 0.000 CASPT2 1/8 * * Sb-(3P,s2p4) 0.000 CASPT2 1/8 * * Sb(GS) 0.010 CASPT2 1/2 * * * * Contraction range: 5s4p2d - 10s9p8d5f3g * * Results(eV) * * Contraction CASPT2(Sb,4S) IP EA 2D * * MB: 5s4p2d -6476.4988485542 8.885 -1.163 1.587 * * DZP:6s5p3d1f -6476.8787732444 9.070 -0.063 1.526 * * TZP:7s6p4d2f1g -6477.0063630305 9.160 0.465 1.307 * * QZP:8s7p5d4f2g -6477.0422796168 9.215 0.650 1.213 * * large:10s9p8d5f2g -6477.0568304162 9.221 0.725 1.185 * * Primitive: -6477.0571653921 9.221 0.726 1.185 * * Expt.(J-averaged) 9.155 0.864 1.155 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2pn we obtain(largest basis set)* * 4S J=3/2 0.000 IP(4S, J=3/2 to 3P, J=0): 8.69(8.64) * * 2D J=3/2 1.141(1.055) EA(4S, J=3/2 to 3P, J=2): 1.09(1.05) * * J=5/2 1.255(1.222) * * 2P J=1/2 2.308 * * J=3/2 2.464 Expt data within parenthesis * * * * The Sb dimer 1Sigma_g+ state: CASPT2 results with 5s,5p * * active (8/8) with and without counterpoise correction (CP). * * Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level, * * No level shift, Focktype=G1. * * The D_0 includes no spin-orbit coupling. * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 2.542 2.543 2.493 2.497 - * * D_0(eV) 2.1536 2.138 2.907 2.858 3.07 * * w_e(cm-1) 253 253 266 265 - * ************************************************************************ Options OrbitalEnergies EndOptions 51.00 4 * s-type ANO's, max 10 functions can be used 22 10 31912527.4 4923608.24 1048962.80 268441.989 78744.8335 25675.1302 9110.44492 3456.88157 1381.89467 576.700062 249.145913 106.608726 48.7373776 22.6659456 10.6388170 4.98564312 2.24740870 0.95704483 0.36626076 0.11935129 0.04774052 0.01909620 0.00027571 -0.00009493 0.00004211 -0.00001856 0.00000590 -0.00000889 0.00001194 -0.00001555 0.00001978 -0.00002540 0.00072510 -0.00024999 0.00011093 -0.00004888 0.00001554 -0.00002341 0.00003145 -0.00004086 0.00005156 -0.00006654 0.00198952 -0.00068757 0.00030520 -0.00013452 0.00004278 -0.00006442 0.00008651 -0.00011304 0.00014496 -0.00018512 0.00489973 -0.00170131 0.00075570 -0.00033300 0.00010584 -0.00015949 0.00021436 -0.00027693 0.00034385 -0.00044861 0.01171377 -0.00410134 0.00182392 -0.00080455 0.00025598 -0.00038529 0.00051698 -0.00068272 0.00090129 -0.00113021 0.02750491 -0.00977818 0.00435842 -0.00192065 0.00061007 -0.00092032 0.00123885 -0.00157290 0.00185251 -0.00250228 0.06421658 -0.02348866 0.01051218 -0.00464746 0.00148072 -0.00222574 0.00298093 -0.00403356 0.00567062 -0.00684927 0.14443375 -0.05588815 0.02522875 -0.01113331 0.00353293 -0.00534178 0.00721286 -0.00887016 0.00937402 -0.01362217 0.28236293 -0.12292969 0.05648963 -0.02515280 0.00803771 -0.01205896 0.01610765 -0.02270900 0.03509401 -0.04025867 0.38096982 -0.21083879 0.10078850 -0.04486875 0.01421733 -0.02163568 0.02946143 -0.03334011 0.02407018 -0.04623695 0.23362558 -0.16037203 0.08139914 -0.03761957 0.01227993 -0.01806840 0.02349800 -0.04527549 0.11053068 -0.10182033 0.02824629 0.31311048 -0.21100493 0.10358198 -0.03422354 0.05074392 -0.06657043 0.13044731 -0.32538765 0.31001114 0.00068817 0.64860547 -0.62378171 0.31820274 -0.10234901 0.16219735 -0.23342928 0.20973432 0.09769080 0.22206607 -0.00089570 0.21919381 -0.13374563 0.08964509 -0.03536219 0.03792664 -0.01769929 0.25903907 -1.23025782 0.74164251 0.00067842 0.00860451 0.88309083 -0.79616804 0.30197064 -0.46058183 0.62176212 -1.52144971 4.69824478 -5.03225826 -0.00047333 0.00010754 0.43800718 -0.53010631 0.18312278 -0.36807724 0.64705345 0.41100637 -6.92795124 9.00490487 0.00026195 0.00008757 0.00330871 0.94752680 -0.44813584 1.23690905 -2.83747535 3.25161691 5.43666369 -9.18921052 -0.00012144 -0.00021671 0.00831060 0.57136118 -0.56556818 0.18609936 2.37442226 -5.48486700 -2.26499539 6.84045761 0.00005218 0.00009113 -0.00299581 -0.00147804 0.53706400 -1.76928741 0.30000021 4.82622454 -0.27316689 -4.56507150 -0.00002542 -0.00004848 0.00148820 0.00905902 0.80836420 0.60395477 -2.33579486 -3.22358236 2.31746532 4.03322754 0.00001411 0.00002636 -0.00081515 -0.00512382 -0.00834551 0.65142812 1.79028998 1.13206597 -3.49422178 -3.78150115 -0.00000431 -0.00000815 0.00025007 0.00159202 0.02704855 0.04803700 0.02825877 0.33269402 2.12182862 1.84347654 5 -1125.4185 -174.7796 -35.7635 -6.4733 -0.6194 * p-type ANO's, max 9 functions can be used 19 9 1053669.13 152505.104 32700.3236 8984.32678 2975.28502 1128.57143 471.848465 211.586711 99.5794035 48.3836757 23.3501417 11.5179271 5.74031715 2.67308060 1.20581165 0.46845448 0.18117255 0.06434872 0.02573948 0.00003915 -0.00001817 0.00000770 -0.00000200 0.00000277 -0.00000454 0.00000619 -0.00000780 0.00001383 0.00016477 -0.00007659 0.00003244 -0.00000841 0.00001167 -0.00001921 0.00002610 -0.00003138 0.00005568 0.00066610 -0.00031050 0.00013176 -0.00003421 0.00004742 -0.00007733 0.00010590 -0.00014170 0.00025188 0.00263819 -0.00123382 0.00052266 -0.00013540 0.00018809 -0.00031161 0.00042129 -0.00046550 0.00082235 0.01006161 -0.00474718 0.00202117 -0.00052537 0.00072776 -0.00117909 0.00162381 -0.00232684 0.00416207 0.03533797 -0.01690290 0.00718551 -0.00186140 0.00258773 -0.00431090 0.00581101 -0.00599843 0.01056634 0.10581509 -0.05228551 0.02248128 -0.00585577 0.00810706 -0.01307669 0.01812070 -0.02730332 0.04927570 0.24472972 -0.12673728 0.05466666 -0.01418046 0.01974335 -0.03317502 0.04455262 -0.04118799 0.07267258 0.38110032 -0.21084503 0.09324553 -0.02445198 0.03383832 -0.05369068 0.07649760 -0.13907933 0.25841047 0.31388951 -0.13178253 0.05095170 -0.01272700 0.01812476 -0.03490687 0.04062901 0.05626244 -0.13195055 0.09337650 0.26348585 -0.15690953 0.04214383 -0.06011961 0.11504513 -0.16256573 -0.00689595 -0.04470875 0.00292123 0.57015409 -0.39034747 0.11081397 -0.15417314 0.22974642 -0.36144970 1.07616337 -2.37686198 0.00148061 0.28719550 -0.08318828 0.01196572 -0.03563784 0.13658631 -0.06822462 -1.44374654 5.55550531 -0.00074516 0.02899560 0.57972475 -0.19836886 0.38356780 -1.00932477 1.87785488 -0.36574211 -6.10102739 0.00024887 0.00066717 0.52939984 -0.22161199 0.23358301 0.27797800 -2.34449017 2.25181079 4.41254833 -0.00012484 0.00014651 0.07861496 0.16232015 -0.69791198 1.30124633 0.90037455 -2.96837634 -2.65677630 0.00005735 -0.00004449 -0.00487839 0.63469395 -0.39717955 -1.16153469 0.73879541 2.85055949 1.64963706 -0.00002544 0.00001042 0.00247393 0.35876918 0.61245295 -0.23473721 -1.67181545 -2.26145930 -0.96697406 0.00000899 -0.00000402 -0.00080856 0.02486832 0.44853596 0.83223491 1.18166703 1.13624734 0.41111232 4 -156.8077 -29.7368 -4.5338 -0.3346 * d-type ANO's, max 8 functions can be used 13 8 1381.89467 576.700062 249.145913 106.608726 48.7373776 22.6659456 10.6388170 4.98564312 2.24740870 0.95704483 0.36626076 0.14650430 0.05860172 0.00093547 -0.00036202 0.00023670 -0.00048062 0.00055795 -0.00076330 0.00050797 -0.00017115 0.00330031 -0.00127645 0.00081763 -0.00150650 0.00118719 -0.00157281 0.00418252 0.01453840 0.01933372 -0.00754329 0.00493068 -0.00994213 0.01120157 -0.01536990 0.01264675 0.00779254 0.07581089 -0.02986437 0.01936217 -0.03711562 0.03429930 -0.04671018 0.08430721 0.24933957 0.20921361 -0.08381844 0.05540924 -0.11322452 0.12877564 -0.18172327 0.17342325 0.21449382 0.38220331 -0.14936661 0.09470262 -0.17066213 0.13207748 -0.14859451 0.31415638 0.82156490 0.38381211 -0.11975846 0.06786832 -0.10813710 0.11948464 -0.09261615 -0.45121193 -2.88014836 0.14884956 0.16634085 -0.15600277 0.44412246 -0.75750122 1.26982540 -0.78486511 3.51930837 0.01303870 0.47577967 -0.35884927 0.56224580 0.18034700 -1.55921758 2.00683878 -2.70240691 0.00050210 0.42861687 -0.00211238 -0.90188741 0.94210723 0.63157515 -2.29508677 1.63136719 -0.00018429 0.12652182 0.55985287 -0.23839013 -1.21045379 0.58010067 2.16101368 -0.95971389 0.00008383 -0.00096942 0.43910112 0.64506218 0.27052982 -1.37459414 -1.80587505 0.58496777 -0.00003132 0.00286293 0.08276846 0.16777115 0.63960515 1.12511262 0.93533176 -0.24202322 2 -20.4976 -1.6149 * f-type ANO's, max 5 functions can be used 5 5 3.220455 1.288182 0.448690 0.179476 0.071790 0.48544779 -0.42843418 0.85196950 -0.82978686 0.27738319 0.52291478 -0.07557934 -0.72293756 1.36325673 -0.58905538 0.18847587 0.63437386 -0.39322168 -1.32838528 1.02916084 -0.00784976 0.38880683 0.77954835 0.63979944 -1.55390486 0.01326798 0.06951585 0.08711604 0.31514867 1.36708510 0 * g-type ANO's, max 3 functions can be used 3 3 1.610228 0.560862 0.224345 0.82535826 -0.69256112 0.47417000 0.25864697 0.76741622 -1.17689674 0.08559514 0.39062983 1.19321228 0 ************************************************************************ /Te.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Te Tellurium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5s and 5p orbitals. 4d correlated in CASPT2 * * Basic primitive: 20s18p11d from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 5f two for 3d and three more diffuse. Optimized CASPT2 * * 3g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * Te(3P,s2p4) 0.000 CASPT2 1/8 * * Te(1D,s2p4) 0.000 CASPT2 1/8 * * Te+(4S,s2p3) 0.000 CASPT2 1/8 * * Te-(2P,s2p5) 0.000 CASPT2 1/8 * * Te(GS) 0.010 CASPT2 1/2 * * * * Contraction range: 5s4p2d - 10s9p8d5f3g * * Results(eV) * * Contraction CASPT2(Te,3P) IP EA 1D * * MB: 5s4p2d -6789.2360142733 8.340 0.120 1.151 * * DZP:6s5p3d1f -6789.6407558276 8.197 1.288 1.111 * * TZP:7s6p4d2f1g -6789.7831830700 8.505 1.684 0.943 * * QZP:8s7p5d4f2g -6789.8318060577 8.590 1.846 0.906 * * large:10s9p8d5f2g -6789.8509814905 8.618 1.910 0.895 * * Primitive: -6789.8514439360 8.618 1.911 0.894 * * Expt.(J-averaged) 8.75 2.027 1.048 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2pn we obtain(largest basis set)* * 3P J=2 0.000 IP(3P,J=2 to 4S, J=3/2): 8.80 (9.01) * * J=1 0.537(0.589) EA(3P,J=0 to 2P, J=3/2): 1.82 (1.97) * * J=0 0.600(0.584) * * 1D J=2 1.309(1.309) * * 1S J=0 3.206(2.876) Expt data within parenthesis * * * * The Te dimer 3Sigma_g- state: CASPT2 results with 5s,5p * * active (8/8) with and without counterpoise correction (CP). * * Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level, * * No level shift, Focktype=G1. * * The D_0 includes spin-orbit coupling (-0.45 eV). * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 2.600 2.600 2.543 2.554 2.557 * * D_0(eV) 1.676 1.664 2.734 2.669 2.64 * * w_e(cm-1) 236 236 267 241 247 * ************************************************************************ Options OrbitalEnergies EndOptions 52.00 4 * s-type ANO's, max 10 functions can be used 22 10 32552587.7 5132412.41 1107734.54 285674.816 84195.5033 27528.8933 9783.77347 3715.47018 1485.80871 620.156424 268.049789 114.856758 52.5581665 24.4790210 11.5224993 5.43065876 2.46703030 1.06494646 0.41183415 0.13779757 0.05511903 0.02204761 0.00028944 -0.00010004 0.00004457 -0.00001988 0.00000663 -0.00000915 0.00001027 -0.00001649 0.00001131 -0.00003415 0.00074179 -0.00025674 0.00011442 -0.00005103 0.00001701 -0.00002393 0.00002385 -0.00004841 0.00002170 -0.00008915 0.00202290 -0.00070185 0.00031288 -0.00013958 0.00004654 -0.00006321 0.00007827 -0.00010094 0.00009743 -0.00023641 0.00493683 -0.00172085 0.00076769 -0.00034240 0.00011411 -0.00016628 0.00012666 -0.00040558 0.00004834 -0.00061814 0.01171473 -0.00411787 0.00183921 -0.00082111 0.00027392 -0.00034835 0.00059721 -0.00026328 0.00097298 -0.00131455 0.02727149 -0.00973090 0.00435610 -0.00194315 0.00064719 -0.00104737 0.00011738 -0.00375821 -0.00147782 -0.00387300 0.06314239 -0.02317750 0.01041745 -0.00466094 0.00155693 -0.00166626 0.00520343 0.00288630 0.01082534 -0.00646668 0.14122370 -0.05474959 0.02481736 -0.01108709 0.00368935 -0.00713710 -0.00604837 -0.03773294 -0.02797929 -0.02631024 0.27664197 -0.12032138 0.05549554 -0.02500188 0.00837574 -0.00680205 0.04042874 0.04561651 0.09503589 -0.02950617 0.37941105 -0.20805675 0.09972747 -0.04495215 0.01493879 -0.04583269 -0.12234888 -0.39032367 -0.39585232 -0.17653150 0.24240582 -0.16760220 0.08524801 -0.03975940 0.01359113 0.08647370 0.63278728 1.44744450 1.78200190 0.38378051 0.03254723 0.28931567 -0.19479280 0.09668947 -0.03353647 -0.17025008 -1.31050241 -2.96030752 -3.69723281 -0.66336766 0.00027105 0.65156430 -0.61988397 0.32012397 -0.10815458 0.38838081 1.16304983 3.55351141 3.77529215 1.22571295 -0.00060769 0.23792786 -0.17624548 0.11480340 -0.04568596 -0.09561137 -0.87148829 -1.93166978 -2.80510098 0.91470289 0.00051110 0.00964866 0.86831500 -0.78232425 0.31108433 -0.37177877 0.82998504 -0.18173129 2.67106021 -7.10226037 -0.00038524 0.00061153 0.46940087 -0.58778123 0.21951869 -0.40564755 0.58237550 -0.59519130 -1.51299617 11.96514628 0.00022040 -0.00018698 0.00661130 0.93356851 -0.46881077 1.14371514 -2.42120578 3.58516781 -1.58489027 -11.36788538 -0.00010336 -0.00010077 0.00883225 0.60367382 -0.61700336 0.33629413 1.66718393 -4.65297132 4.09261744 7.55513409 0.00004477 0.00004325 -0.00326899 0.00079464 0.57487328 -1.83619494 0.83608804 2.92202307 -4.75398719 -4.10579859 -0.00002200 -0.00002091 0.00156235 0.00954054 0.79874533 0.60423212 -2.21188195 -0.34251551 5.14148551 2.47298234 0.00001186 0.00001236 -0.00085935 -0.00511849 -0.00806679 0.60175004 1.05757541 -1.67009063 -4.53956353 -1.53582789 -0.00000359 -0.00000377 0.00026043 0.00159069 0.02459629 0.14527517 0.54501870 1.45250555 1.90726724 0.50416427 5 -1174.1827 -183.6767 -38.0896 -7.1050 -0.7480 * p-type ANO's, max 9 functions can be used 19 9 1153009.83 166849.469 35647.6564 9735.44228 3203.63772 1208.77389 503.289807 224.976239 105.629106 51.2376754 24.7167970 12.1987614 6.08295897 2.83867220 1.28775299 0.48520319 0.19763749 0.07279719 0.02911888 0.00003943 -0.00001841 0.00000792 -0.00000220 0.00000290 -0.00000495 0.00000644 -0.00000761 0.00001427 0.00016421 -0.00007676 0.00003303 -0.00000918 0.00001210 -0.00002075 0.00002677 -0.00003022 0.00005708 0.00065760 -0.00030827 0.00013290 -0.00003694 0.00004870 -0.00008258 0.00010834 -0.00013588 0.00025332 0.00258496 -0.00121582 0.00052330 -0.00014533 0.00019167 -0.00033160 0.00042288 -0.00043790 0.00083467 0.00981479 -0.00465657 0.00201425 -0.00056042 0.00073846 -0.00124194 0.00164934 -0.00221799 0.00412426 0.03446482 -0.01657524 0.00715945 -0.00198907 0.00262415 -0.00457287 0.00578341 -0.00556763 0.01071314 0.10365221 -0.05147180 0.02248516 -0.00626720 0.00825805 -0.01380834 0.01854689 -0.02624398 0.04896310 0.24164605 -0.12574324 0.05511558 -0.01534429 0.02026073 -0.03570094 0.04465195 -0.03826377 0.07538971 0.38045135 -0.21149741 0.09504509 -0.02663698 0.03514765 -0.05753637 0.08114139 -0.13762725 0.25930957 0.31796818 -0.13659261 0.05410296 -0.01468617 0.01953142 -0.04036908 0.03751648 0.06126783 -0.12043881 0.09633718 0.25904438 -0.15785689 0.04603411 -0.06186328 0.12820215 -0.15647549 -0.02411665 -0.08760003 0.00310288 0.57254127 -0.39999264 0.12115208 -0.16210838 0.24511876 -0.40915253 1.08640145 -2.31139532 0.00151495 0.28942586 -0.08365740 0.01417208 -0.03281135 0.15394350 0.02486991 -1.52735192 5.51042776 -0.00077704 0.02921391 0.59285738 -0.22503614 0.40286996 -1.17511521 1.86582818 -0.11934947 -6.09867669 0.00025748 0.00061293 0.52591638 -0.23287693 0.22107624 0.52622590 -2.55006470 1.92966928 4.38476304 -0.00013094 0.00011824 0.07023946 0.22450681 -0.77199075 1.29922737 1.38746812 -2.90959444 -2.74863973 0.00006641 -0.00005130 -0.00628864 0.61912367 -0.34915604 -1.50824627 0.22854795 3.10488164 1.86361571 -0.00002890 0.00000776 0.00306671 0.32487774 0.74492121 0.15494775 -1.43453980 -2.55410823 -1.09645405 0.00000987 -0.00000407 -0.00089982 0.02420555 0.33428238 0.64649399 1.17017022 1.32445209 0.46475533 4 -164.8059 -31.7812 -5.0564 -0.3615 * d-type ANO's, max 8 functions can be used 13 8 1485.80871 620.156424 268.049789 114.856758 52.5581665 24.4790210 11.5224993 5.43065876 2.46703030 1.06494646 0.41183415 0.16473366 0.06589346 0.00090143 -0.00036089 0.00021075 -0.00046123 0.00057103 -0.00073550 0.00057787 -0.00024903 0.00315628 -0.00126175 0.00072291 -0.00145193 0.00121288 -0.00137383 0.00378519 0.01463176 0.01850300 -0.00746845 0.00435969 -0.00949040 0.01141024 -0.01465238 0.01357208 0.00623715 0.07294392 -0.02970900 0.01720398 -0.03583793 0.03520746 -0.04282520 0.07963938 0.24866545 0.20389818 -0.08455695 0.04984111 -0.11018240 0.13346077 -0.17543257 0.18528504 0.20796086 0.37854904 -0.15336073 0.08743827 -0.17174761 0.14322826 -0.14186760 0.30267032 0.86855095 0.38751860 -0.12711344 0.06723565 -0.11295985 0.12739663 -0.10351564 -0.37739896 -2.97405989 0.15502021 0.16285538 -0.13358286 0.42043338 -0.77419370 1.24064359 -0.95430938 3.63089586 0.01449193 0.48275329 -0.33735804 0.60080805 0.12436298 -1.51083144 2.19574406 -2.78742642 0.00042543 0.42724321 -0.04669453 -0.88778440 1.05359827 0.59638302 -2.40059212 1.66171362 -0.00016036 0.11722804 0.57075462 -0.31173745 -1.31876436 0.59832383 2.15714720 -0.94005505 0.00006628 -0.00128642 0.46505435 0.68382359 0.39020613 -1.40524890 -1.76709349 0.55353262 -0.00002592 0.00261829 0.06907768 0.14498986 0.55709830 1.18307256 0.92915450 -0.22723272 2 -22.1834 -1.9489 * f-type ANO's, max 5 functions can be used 5 5 3.595381 1.438153 0.412517 0.165007 0.066003 0.47142747 -0.34615304 0.86831971 -0.83124098 0.17794248 0.54470034 -0.13019060 -0.72332826 1.20481677 -0.32936368 0.20479710 0.70538723 -0.44618247 -1.24196284 0.67270522 -0.01688752 0.34371141 0.86337819 0.90214785 -1.30919456 0.01951570 0.04013106 -0.03749185 0.09428580 1.39424082 0 * g-type ANO's, max 3 functions can be used 3 3 1.797691 0.719076 0.287631 0.68823044 -0.80418727 0.71258910 0.30457108 0.49355421 -1.42974515 0.24942622 0.59359206 1.10163583 0 ************************************************************************ /I.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * I Iodine atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5s and 5p orbitals. 4d correlated in CASPT2 * * Basic primitive: 20s18p11d from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 5f two for 3d and three more diffuse. Optimized CASPT2 * * 3g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * I(2P,s2p5) 0.000 CASPT2 1/6 * * I+(3P,s2p4) 0.000 CASPT2 1/6 * * I-(1S,s2p6) 0.000 CASPT2 1/6 * * I(GS) 0.010 CASPT2 1/2 * * * * Contraction range: 5s4p2d - 10s9p8d5f3g * * Results(eV) * * Contraction CASPT2(I,2P) IP EA * * MB: 5s4p2d -7110.8575954226 10.377 1.531 * * DZP:6s5p3d1f -7111.2914326200 10.169 2.728 * * TZP:7s6p4d2f1g -7111.4477721844 10.342 3.032 * * QZP:8s7p5d4f2g -7111.5054663387 10.431 3.158 * * large:10s9p8d5f2g -7111.5241835620 10.457 3.212 * * Primitive: -7111.5246568106 10.448 3.212 * * Expt.(J-averaged) 10.522 3.373 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2pn we obtain(largest basis set)* * 2P J=3/2 0.000 IP(2P, J=3/2 to 3P, J=2): 10.30(10.45) * * J=1/2 0.863(0.942) EA(2P, J=3/2 to 1S, J=0): 2.94(3.06) * * Expt data within parenthesis * * * * The I dimer 1Sigma_g+ state: CASPT2 results with 5p * * active (10/6) with and without counterpoise correction (CP). * * Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level, * * No level shift, Focktype=G1. * * The D_0 includes spin-orbit coupling (-0.58 eV). * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) 2.724 2.725 2.657 2.662 2.666 * * D_0(eV) 0.798 0.785 1.576 1.525 1.53 * * w_e(cm-1) 199 199 218 217 215 * ************************************************************************ Options OrbitalEnergies EndOptions 53.00 4 * s-type ANO's, max 10 functions can be used 22 10 34197758.5 5458858.97 1186554.75 307137.412 90681.6879 29665.7961 10541.5450 4001.16417 1599.03111 667.002937 288.234477 123.614796 56.5829476 26.3774552 12.4441726 5.89297206 2.69533250 1.17717452 0.45871729 0.15667348 0.06266939 0.02506775 0.00029811 -0.00010344 0.00004628 -0.00002088 0.00000723 -0.00001007 0.00001539 -0.00001755 0.00002805 -0.00002443 0.00075150 -0.00026112 0.00011685 -0.00005272 0.00001825 -0.00002542 0.00003887 -0.00004416 0.00007006 -0.00006146 0.00204048 -0.00071070 0.00031815 -0.00014357 0.00004970 -0.00006923 0.00010578 -0.00012106 0.00019488 -0.00016857 0.00494682 -0.00173095 0.00077540 -0.00034985 0.00012107 -0.00016872 0.00025812 -0.00029125 0.00045563 -0.00040526 0.01166838 -0.00411742 0.00184666 -0.00083394 0.00028884 -0.00040207 0.00061371 -0.00071160 0.00117502 -0.00099254 0.02696849 -0.00965731 0.00434110 -0.00195905 0.00067760 -0.00094532 0.00144932 -0.00160027 0.00238914 -0.00222216 0.06199163 -0.02283201 0.01030438 -0.00466308 0.00161709 -0.00224802 0.00342224 -0.00409147 0.00715141 -0.00574052 0.13798997 -0.05359047 0.02438817 -0.01102350 0.00380997 -0.00532767 0.00820424 -0.00869162 0.01174499 -0.01201689 0.27096588 -0.11772152 0.05448735 -0.02482323 0.00863192 -0.01197552 0.01815882 -0.02286561 0.04358161 -0.03253145 0.37776263 -0.20528199 0.09864537 -0.04499307 0.01553824 -0.02186754 0.03406799 -0.03249189 0.03133861 -0.04455611 0.25120251 -0.17436829 0.08885264 -0.04181132 0.01478964 -0.02016180 0.02956209 -0.05215754 0.14378755 -0.07948983 0.03716088 0.26618006 -0.17918349 0.08989165 -0.03234700 0.04410179 -0.06445761 0.12797796 -0.38709579 0.21116022 -0.00014615 0.65324846 -0.61503156 0.32132281 -0.11298851 0.16542000 -0.27813496 0.19614847 0.08269805 0.32277230 -0.00029864 0.25649876 -0.21605038 0.13879379 -0.05593799 0.06359009 -0.04631629 0.36646199 -1.60477258 0.44083000 0.00032427 0.01092539 0.85216247 -0.76780953 0.31701591 -0.44181157 0.67901820 -1.71215073 6.24533157 -4.09641371 -0.00028187 0.00110540 0.49924984 -0.64187717 0.25496299 -0.47408801 0.98335353 0.58857606 -9.57137636 7.64212474 0.00016897 -0.00046791 0.01024878 0.91983700 -0.48556764 1.23445893 -3.74778958 3.21820295 8.31152832 -8.13058450 -0.00007999 0.00002510 0.00923713 0.63354299 -0.66402434 0.44995503 3.41521932 -5.71436692 -4.60434688 6.35945878 0.00003494 -0.00001017 -0.00348501 0.00299800 0.60845384 -2.15718179 -0.39239494 5.44709474 1.39364786 -4.57415988 -0.00001723 0.00000638 0.00165176 0.00977927 0.78950698 0.92023136 -2.07961560 -4.23797962 0.82922685 4.41559421 0.00000910 -0.00000207 -0.00089596 -0.00510836 -0.00760457 0.56819856 1.91068652 2.07723496 -2.24023661 -4.42581444 -0.00000274 0.00000061 0.00026973 0.00158445 0.02326753 -0.00421253 -0.17403929 -0.01838085 1.62970835 2.33492747 5 -1224.1148 -192.8325 -40.4922 -7.7545 -0.8775 * p-type ANO's, max 9 functions can be used 19 9 1299065.81 187865.250 39958.5855 10832.1862 3536.36612 1325.48101 549.032522 244.486136 114.464314 55.4357363 26.8008008 13.2396634 6.62235173 3.09133726 1.41508599 0.53504738 0.22275475 0.08313935 0.03325574 0.00003874 -0.00001818 0.00000794 -0.00000234 0.00000301 -0.00000508 0.00000673 -0.00000764 0.00001449 0.00015929 -0.00007486 0.00003269 -0.00000961 0.00001239 -0.00002101 0.00002765 -0.00002992 0.00005724 0.00063025 -0.00029702 0.00012995 -0.00003822 0.00004928 -0.00008268 0.00011056 -0.00013339 0.00025135 0.00245323 -0.00116015 0.00050677 -0.00014898 0.00019214 -0.00032848 0.00042742 -0.00042163 0.00081602 0.00926192 -0.00441644 0.00193887 -0.00057054 0.00073568 -0.00122414 0.00165710 -0.00215639 0.00404677 0.03253482 -0.01572281 0.00689141 -0.00202706 0.00261517 -0.00450372 0.00581128 -0.00528175 0.01034508 0.09862991 -0.04915236 0.02178950 -0.00642248 0.00828310 -0.01370604 0.01876785 -0.02580404 0.04855211 0.23354179 -0.12190565 0.05421094 -0.01598517 0.02064171 -0.03593342 0.04589281 -0.03684940 0.07416747 0.37694557 -0.21011708 0.09582850 -0.02838414 0.03667157 -0.05955188 0.08548552 -0.14116011 0.26762791 0.32739915 -0.14852370 0.06101510 -0.01770794 0.02289824 -0.04563980 0.04524301 0.06157994 -0.11733705 0.10521637 0.23728675 -0.14803817 0.04606710 -0.06069950 0.12614297 -0.15916300 -0.04382355 -0.06541456 0.00423500 0.57227503 -0.40550731 0.12980654 -0.17059004 0.25652730 -0.43408493 1.13924435 -2.39878438 0.00154329 0.30763670 -0.10888325 0.02459942 -0.04324784 0.17167643 0.01309806 -1.61498241 5.61468306 -0.00080186 0.03371043 0.58905888 -0.24245527 0.41891883 -1.22857240 1.99083376 0.01689230 -6.22838153 0.00027057 0.00025139 0.53844849 -0.25130441 0.24147652 0.57401327 -2.76135546 1.79857525 4.52225968 -0.00013907 0.00023463 0.07193446 0.25177572 -0.83429137 1.33359098 1.66179914 -2.89910781 -2.88978752 0.00007227 -0.00012361 -0.00664908 0.61504477 -0.30226578 -1.64404334 -0.03730327 3.20715849 2.00794083 -0.00003094 0.00003279 0.00336954 0.31173934 0.78197712 0.28583526 -1.27219399 -2.67670057 -1.18744139 0.00001041 -0.00001332 -0.00093819 0.02128218 0.29338614 0.59430234 1.11717971 1.40680843 0.50742127 4 -173.0175 -33.8858 -5.5803 -0.4040 * d-type ANO's, max 8 functions can be used 13 8 1599.03111 667.002937 288.234477 123.614796 56.5829476 26.3774552 12.4441726 5.89297206 2.69533250 1.17717452 0.45871729 0.18348691 0.07339476 0.00086578 -0.00035726 0.00019587 -0.00043387 0.00058788 -0.00075170 0.00056954 -0.00029805 0.00301631 -0.00124179 0.00066802 -0.00137567 0.00124374 -0.00136173 0.00353306 0.01454523 0.01769495 -0.00736148 0.00403385 -0.00890169 0.01171463 -0.01492944 0.01319588 0.00513435 0.07019215 -0.02944887 0.01599910 -0.03403718 0.03637321 -0.04337132 0.07548171 0.24623310 0.19882811 -0.08502547 0.04698459 -0.10548282 0.13961041 -0.18218339 0.18350111 0.20513650 0.37502252 -0.15690859 0.08434164 -0.16997069 0.15555050 -0.14989660 0.29741361 0.89988215 0.39106630 -0.13412574 0.06874365 -0.11605977 0.13729012 -0.10024185 -0.36179133 -3.04361886 0.16097100 0.15918364 -0.12127083 0.39226714 -0.80427032 1.29953825 -0.95762074 3.72973271 0.01590160 0.48907478 -0.33093615 0.63050395 0.08592017 -1.66334642 2.19579797 -2.88002045 0.00035879 0.42591076 -0.06966516 -0.87373743 1.15713860 0.79988778 -2.40122401 1.71321514 -0.00014135 0.10984668 0.58930334 -0.36937104 -1.43694584 0.39297341 2.16526823 -0.95185240 0.00005167 -0.00147952 0.47029435 0.73354229 0.53639070 -1.26352083 -1.82697185 0.55674590 -0.00002151 0.00242557 0.05544006 0.12168166 0.44932217 1.16092915 1.01708040 -0.23340677 2 -23.9316 -2.3087 * f-type ANO's, max 5 functions can be used 5 5 3.945209 1.578083 0.445947 0.178379 0.0713515 0.47046768 -0.34613639 0.84805401 -0.85477268 0.14880806 0.54047827 -0.15607712 -0.71683286 1.20797744 -0.27311635 0.21604061 0.76675575 -0.44463128 -1.23514560 0.58215997 -0.01426013 0.28257779 0.91985143 0.99226133 -1.21218101 0.01794154 0.02345444 -0.08429512 0.00751731 1.39521186 0 * g-type ANO's, max 3 functions can be used 3 3 1.972603 0.557433 0.222973 0.57455266 -0.83822982 0.39125023 0.55722600 0.55942259 -1.06443465 0.15224571 0.35699683 1.17849315 0 ************************************************************************ /Xe.ano-rcc.Roos.22s19p13d5f3g.10s9p8d5f3g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Xe Xenon atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5s and 5p orbitals. 4d correlated in CASPT2 * * Basic primitive: 20s18p11d from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 5f two for 3d and three more diffuse. Optimized CASPT2 * * 3g with exponents 1.25 times f * * * * Contraction: State Field Method Weight * * Xe(1S,s2p6) 0.000 CASPT2 1/3 * * Xe+(2P,s2p5) 0.000 CASPT2 1/3 * * Xe(GS) 0.010 CASPT2 1/3 * * * * Contraction range: 5s4p2d - 10s9p8d5f3g * * Results(eV) * * Contraction CASPT2(Xe,1S) IP * * MB: 5s4p2d -7441.4727659850 11.948 * * DZP:6s5p3d1f -7441.9479307395 12.159 * * TZP:7s6p4d2f1g -7442.1112297161 12.298 * * QZP:8s7p5d4f2g -7442.1742837664 12.366 * * large:10s9p8d5f2g -7442.1918260565 12.395 * * Primitive: -7442.1923262227 12.395 * * Expt.(J-averaged) 12.562 * * * * IP computed with SO for the positive ion:12.014(12.127) * * * * The Xe dimer 1Sigma_g+ state: CASPT2 results with no active * * orbitals with and without counterpoise correction (CP). * * Contraction: 10s9p8d5f2g. 4d correlated at the CASPT2 level, * * No level shift, Focktype=G1. * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * R_e(A) not bound 4.237 4.290 - * * D_0(eV) 0.040 0.031 0.026 * * w_e(cm-1) 25.2 23.1 * ************************************************************************ Options OrbitalEnergies EndOptions 54.00 4 * s-type ANO's, max 10 functions can be used 22 10 35044079.4 5694148.44 1251157.83 325944.647 96607.0889 31673.3690 11267.6559 4278.71246 1709.99325 713.142959 308.157362 132.285932 60.5723333 28.2650951 13.3648811 6.35531687 2.92551272 1.29118762 0.50615402 0.17587020 0.07034808 0.02813923 0.00031191 -0.00010865 0.00004881 -0.00002226 0.00000802 -0.00001143 0.00001765 -0.00001791 0.00002776 -0.00002852 0.00076886 -0.00026819 0.00012050 -0.00005496 0.00001979 -0.00002823 0.00004360 -0.00004403 0.00006777 -0.00007006 0.00207695 -0.00072625 0.00032642 -0.00014890 0.00005363 -0.00007648 0.00011807 -0.00012031 0.00018767 -0.00019167 0.00499412 -0.00175434 0.00078905 -0.00035989 0.00012957 -0.00018497 0.00028567 -0.00028618 0.00043481 -0.00045485 0.01170246 -0.00414577 0.00186689 -0.00085221 0.00030708 -0.00043751 0.00067526 -0.00069867 0.00111530 -0.00111653 0.02683848 -0.00964706 0.00435398 -0.00198639 0.00071484 -0.00102221 0.00158023 -0.00154265 0.00224513 -0.00244049 0.06122168 -0.02263028 0.01025438 -0.00469043 0.00169213 -0.00240533 0.00370948 -0.00397992 0.00669295 -0.00641745 0.13550423 -0.05275082 0.02409968 -0.01101339 0.00396074 -0.00568438 0.00880702 -0.00817342 0.01082651 -0.01280303 0.26624179 -0.11566568 0.05372644 -0.02473614 0.00894774 -0.01267182 0.01952932 -0.02227430 0.04053916 -0.03657346 0.37587734 -0.20288031 0.09775544 -0.04508487 0.01620460 -0.02347950 0.03661271 -0.02985481 0.02864418 -0.04564055 0.25826436 -0.17936068 0.09157428 -0.04347528 0.01597771 -0.02197971 0.03361479 -0.05516527 0.13727911 -0.09816636 0.04131896 0.24715464 -0.16665797 0.08447545 -0.03164444 0.04309795 -0.06634612 0.12924653 -0.35619861 0.24779655 -0.00050040 0.65325952 -0.61022984 0.32239087 -0.11812768 0.18014617 -0.30048020 0.16334134 0.08442398 0.28938876 -0.00001534 0.27235013 -0.24854486 0.15893956 -0.06575061 0.07143487 -0.07206679 0.44215818 -1.56950938 0.70354687 0.00014717 0.01227566 0.83700804 -0.75614380 0.32516083 -0.44653569 0.75798006 -1.84900105 5.95307980 -4.89878156 -0.00018043 0.00151020 0.52433401 -0.68771483 0.28915944 -0.59289485 1.10881226 0.90392683 -9.03222372 8.84212237 0.00011692 -0.00071036 0.01380455 0.90887593 -0.50496015 1.42889229 -4.32799185 2.72595708 7.76887481 -9.26060708 -0.00005573 0.00013723 0.00950013 0.65821182 -0.71461565 0.40857741 4.32375818 -5.30724127 -4.18800502 7.08567954 0.00002461 -0.00005724 -0.00365226 0.00505021 0.65454218 -2.36823147 -1.27399988 5.39179231 1.08260588 -4.92047384 -0.00001225 0.00003072 0.00171325 0.00988734 0.78736627 1.27807517 -1.48096221 -4.52103139 1.13765843 4.48579243 0.00000635 -0.00001449 -0.00091799 -0.00506144 -0.02527768 0.34514300 1.71081917 2.36649524 -2.58049636 -4.27019755 -0.00000190 0.00000431 0.00027498 0.00155991 0.02221008 0.00617760 -0.19121276 -0.06378994 1.83746650 2.18750580 5 -1275.2276 -202.2515 -42.9733 -8.4234 -1.0091 * p-type ANO's, max 9 functions can be used 19 9 1451368.65 209943.067 44492.7307 11981.8053 3882.73321 1446.04931 595.974578 264.401138 123.454688 59.6965465 28.9100996 14.2853426 7.15892804 3.34415908 1.54515749 0.59108812 0.24803052 0.09379649 0.03751859 0.00003829 -0.00001807 0.00000801 -0.00000252 0.00000373 -0.00000586 0.00000806 -0.00001112 0.00001159 0.00015552 -0.00007347 0.00003255 -0.00001023 0.00001518 -0.00002393 0.00003225 -0.00004225 0.00004669 0.00060834 -0.00028816 0.00012790 -0.00004021 0.00005963 -0.00009290 0.00013155 -0.00019406 0.00018838 0.00234534 -0.00111490 0.00049404 -0.00015530 0.00023053 -0.00036714 0.00047583 -0.00055741 0.00069298 0.00880336 -0.00421814 0.00187859 -0.00059093 0.00087601 -0.00135120 0.00198979 -0.00318964 0.00285361 0.03091178 -0.01500880 0.00667286 -0.00209891 0.00311816 -0.00501161 0.00628671 -0.00659114 0.00921264 0.09433411 -0.04717876 0.02121486 -0.00668419 0.00990955 -0.01518609 0.02308745 -0.03927941 0.03349216 0.22639796 -0.11855207 0.05346762 -0.01686273 0.02509443 -0.04086800 0.04915787 -0.04341561 0.07337008 0.37339921 -0.20867818 0.09653981 -0.03056452 0.04537132 -0.06813494 0.11613460 -0.23474346 0.17494612 0.33538758 -0.15855020 0.06709945 -0.02091732 0.03134099 -0.05859510 0.02491186 0.15803240 0.01562520 0.11344282 0.21828301 -0.13951327 0.04668852 -0.07223839 0.14907486 -0.11728946 -0.18737225 -0.32778244 0.00542177 0.57152234 -0.41081572 0.14085247 -0.21267283 0.29096124 -0.72517733 2.18002708 -1.42045881 0.00154933 0.32317411 -0.13014157 0.03440119 -0.06961649 0.22814013 0.49026311 -4.18942184 4.05179963 -0.00081932 0.03776834 0.58657627 -0.26323368 0.56471974 -1.63703878 1.84282627 3.73246264 -5.04333112 0.00028239 0.00001584 0.54759505 -0.27557562 0.24426986 1.22740122 -3.37204951 -1.74633935 4.18612551 -0.00014564 0.00034247 0.07328350 0.28556374 -1.15896962 0.88791696 3.20890058 -0.10119436 -3.29563592 0.00007644 -0.00018519 -0.00653261 0.63757725 0.03303092 -1.91146150 -2.05484780 1.25032092 2.93268843 -0.00003241 0.00005532 0.00333929 0.27501812 0.85372947 1.07465131 0.36771952 -1.87475720 -2.39481991 0.00001076 -0.00002040 -0.00092921 0.00159160 0.05419775 0.13834270 0.43370741 1.36649881 1.36663129 4 -181.4471 -36.0626 -6.1326 -0.4567 * d-type ANO's, max 8 functions can be used 13 8 1709.99325 713.142959 308.157362 132.285932 60.5723333 28.2650951 13.3648811 6.35531687 2.92551272 1.29118762 0.50615402 0.20246160 0.08098464 0.00084022 -0.00035626 0.00019407 -0.00042890 0.00064679 -0.00083410 0.00035556 -0.00031415 0.00291064 -0.00123076 0.00065982 -0.00136156 0.00124425 -0.00184753 0.00345236 0.01435008 0.01706542 -0.00729534 0.00397305 -0.00875496 0.01276050 -0.01678071 0.00910794 0.00453208 0.06801261 -0.02931251 0.01584743 -0.03375393 0.03812231 -0.05409553 0.06840812 0.24261329 0.19474563 -0.08561270 0.04699240 -0.10557330 0.15417661 -0.21172637 0.13850442 0.20427478 0.37202732 -0.16024769 0.08602296 -0.17360331 0.16430691 -0.19716163 0.29171173 0.91458243 0.39375336 -0.14019706 0.07269510 -0.12067637 0.15880816 -0.02936179 -0.45163189 -3.08879214 0.16578924 0.15677315 -0.11812235 0.39094420 -0.92980654 1.49217458 -0.54549661 3.82162369 0.01706707 0.49507562 -0.34455742 0.67034248 0.24117885 -2.25840699 1.64137157 -2.99257062 0.00030953 0.42387811 -0.07574805 -0.95967452 1.11912846 1.62318523 -2.00061046 1.80173175 -0.00013060 0.10323816 0.64006974 -0.30649705 -1.60832975 -0.47149071 2.04003080 -1.01349334 0.00004211 -0.00194109 0.44401513 0.78903248 0.88093310 -0.55839874 -2.01088855 0.61754307 -0.00001831 0.00219371 0.02401742 0.03908279 0.20818519 0.87645319 1.32970838 -0.28089058 2 -25.7333 -2.6662 * f-type ANO's, max 5 functions can be used 5 5 4.321037 1.728414 0.500972 0.200389 0.080156 0.46982864 -0.35950292 0.86843900 -0.84062097 0.10881336 0.53620954 -0.17243743 -0.77120782 1.21065066 -0.20751259 0.22117099 0.82245657 -0.36776886 -1.29369743 0.47549670 -0.01403274 0.22282764 0.92772079 1.14984925 -1.08043501 0.01488777 0.00915816 -0.13871308 -0.11902113 1.38693335 0 * g-type ANO's, max 3 functions can be used 3 3 2.160518 0.626215 0.250486 0.46821479 -0.91169492 0.39078694 0.63100395 0.52574873 -1.05200774 0.17136791 0.31199014 1.19036134 0 ************************************************************************ /Cs.ano-rcc.Roos.26s22p15d4f2g.12s10p8d4f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Cs Cesium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 6s and 6p orbitals. 5p correlated in CASPT2 * * Basic primitive: 23s19p12d - from Knut Faegri * * Augmented: 3s with exponent 0.40x lowest exponent * * 3p with exponent 0.40x lowest exponent * * 3d with exponent 0.40x lowest exponent * * 4f optimized for 5p correlation with added diffuse * * 2g with exponent 1.25 times f (added 081118) * * * * * * Contraction: State Field Method Weight * * Cs(2S,6s) 0.000 CASPT2 1/5 * * Cs(2P,6p) 0.000 CASPT2 1/5 * * Cs(2D,5d) 0.000 CASPT2 1/5 * * Cs+(1S) 0.000 CASPT2 1/5 * * Cs2 0.000 CASPT2 1/5 * * * * Contraction range: 7s5p4d - 12s10p8d4f2g * * Results(eV) * * Contraction CASPT2(Cs,2S) IP 2D 2P * * DZ: 7s5p3d -7780.8480087322 3.590 2.655 1.262 * * DZP:7s6p5d1f -7780.9460259026 3.772 1.942 1.355 * * TZP:8s7p6d2f -7780.9519590630 3.814 1.904 1.391 * * QZP:9s8p7d3f -7780.9543857475 3.823 1.888 1.395 * * Large:12s10p8d4f -7780.9553077333 3.826 1.889 1.397 * * Primitive -7780.9553788968 3.826 1.891 1.398 * * Expt. 3.893 1.804 1.432 * * Comment: error in 2D due to lack of enough diffuse functions. * * * * The Cs dimer: CASPT2 results with 6s,6p,active (2el/5 orb) * * with and without counterpoise correction (CP). * * Contraction: 12s10p8d4f * * 5p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt. * * Re(a) 5.032 5.032 4.684 4.692 4.648 * * De(eV) 0.429 0.429 0.445 0.441 0.452 * * D0(eV) 0.427 0.427 0.442 0.438 * * dG(1/2)(cm-1)37.93 37.95 41.94 41.92 41.86 * * Comment: the primitive basis set gives Re=4.677 A, De=0.44 eV. * ************************************************************************ Options OrbitalEnergies EndOptions 55.00 4 * s-type ANO's, max 12 functions can be used 26 12 43741594.9 7873687.34 1852155.65 504542.030 154191.073 51638.8627 18660.0284 7177.33645 2902.88968 1224.09014 534.883231 238.946336 109.978553 52.3596680 25.3350581 12.4425921 6.07225684 2.89759660 1.33489028 0.55211656 0.21762920 0.08705168 0.03482067 0.01392827 0.00557131 0.00222852 0.00027873 -0.00009746 0.00004395 -0.00002015 0.00000786 -0.00000172 0.00000773 -0.00000646 0.00001088 -0.00000832 0.00001130 -0.00003164 0.00060654 -0.00021234 0.00009578 -0.00004392 0.00001713 -0.00000375 0.00001685 -0.00001406 0.00002358 -0.00001805 0.00002458 -0.00006981 0.00160671 -0.00056360 0.00025429 -0.00011659 0.00004548 -0.00000996 0.00004473 -0.00003744 0.00006320 -0.00004831 0.00006548 -0.00018095 0.00369913 -0.00130242 0.00058798 -0.00026967 0.00010520 -0.00002304 0.00010341 -0.00008616 0.00014367 -0.00011018 0.00015048 -0.00043627 0.00839511 -0.00297541 0.00134454 -0.00061653 0.00024049 -0.00005268 0.00023656 -0.00019900 0.00033901 -0.00025884 0.00034816 -0.00091978 0.01851922 -0.00663761 0.00300455 -0.00137920 0.00053820 -0.00011790 0.00052853 -0.00043792 0.00071634 -0.00055279 0.00076233 -0.00235413 0.04076822 -0.01491271 0.00677047 -0.00310618 0.00121157 -0.00026563 0.00119227 -0.00101632 0.00177007 -0.00134843 0.00177882 -0.00415336 0.08869175 -0.03363975 0.01535818 -0.00706776 0.00276007 -0.00060507 0.00270426 -0.00221833 0.00347641 -0.00272500 0.00382968 -0.01331264 0.18266200 -0.07443966 0.03435827 -0.01580488 0.00616674 -0.00135497 0.00606876 -0.00530937 0.00955480 -0.00728338 0.00927257 -0.01669526 0.31374235 -0.14732928 0.06958468 -0.03230189 0.01264220 -0.00277885 0.01232093 -0.00997103 0.01422093 -0.01162705 0.01686510 -0.07103379 0.35137548 -0.21433410 0.10587049 -0.04927488 0.01925798 -0.00425561 0.01899810 -0.01792256 0.03559988 -0.02700512 0.03136587 -0.00850751 0.16375646 -0.08452333 0.04257483 -0.02073252 0.00825776 -0.00179677 0.00759665 -0.00218638 -0.01406050 0.00760152 0.00120586 -0.20302513 0.00994767 0.40673658 -0.29480270 0.15200973 -0.06093351 0.01342041 -0.05869508 0.03950480 -0.01781283 0.02578034 -0.06482382 0.73689266 0.00327516 0.58972232 -0.61315729 0.33351604 -0.13438320 0.02979568 -0.13732066 0.14642485 -0.36796484 0.26685229 -0.28220703 -0.56357281 -0.00242618 0.17283268 -0.02405667 0.02210659 -0.01148780 0.00231026 -0.00259846 -0.06612903 0.40348008 -0.27046850 0.19206388 2.45436965 0.00163450 0.00674468 0.87927456 -0.87117409 0.40511678 -0.09051714 0.40959736 -0.22390135 -0.18930880 -0.00456464 0.42298652 -8.73648235 -0.00105586 -0.00011724 0.39976660 -0.48810748 0.22758593 -0.05380016 0.25274637 -0.50166875 1.99420066 -1.35241229 0.98752875 14.06905183 0.00060287 0.00008372 0.00910987 0.95198494 -0.61541993 0.15130696 -0.77746507 1.34743042 -4.93423337 4.25518817 -4.73506395 -13.30029218 -0.00030845 -0.00034802 0.00594867 0.57128546 -0.67912727 0.16901993 -1.00319852 -0.03171882 4.75632352 -5.66795437 7.25009413 8.58418301 0.00014916 0.00022858 -0.00188092 0.01441406 0.65676958 -0.19451364 2.70838484 -2.41539461 -1.26199638 4.90173316 -7.53901721 -4.52629300 -0.00006793 0.00005691 0.00208366 0.02075757 0.77875929 -0.34603140 -1.15067185 3.00447766 -2.54883353 -3.43534147 7.53136701 2.44852484 0.00004825 0.00006651 -0.00066233 -0.00496274 0.00799628 -0.18363364 -0.80568997 -0.79041550 4.72479338 1.33287714 -7.47222566 -1.12016659 -0.00003459 -0.00009046 0.00018946 0.00255203 0.02356242 0.68554085 -0.07762562 -1.86192064 -4.15686050 1.41005253 6.71515359 -0.15261961 0.00000477 -0.00005566 -0.00050199 -0.00282816 -0.01774092 0.58874614 0.64954681 1.50988615 1.76415460 -3.25168813 -4.99053285 1.36066867 -0.00000553 -0.00000314 0.00011178 0.00084207 0.00668669 -0.02947973 0.02923898 0.12530396 -0.11234431 2.25278083 2.28583793 -1.96568886 0.00000194 0.00000097 -0.00003900 -0.00029543 -0.00236066 0.01074463 -0.00672285 -0.02514811 0.12583784 -0.05351369 -0.16950655 1.20045988 6 -1327.7470 -212.1500 -45.7460 -9.3230 -1.3083 -0.1284 * p-type ANO's, max 10 functions can be used 22 10 3127489.24 459367.446 96636.8075 25325.1102 7898.00768 2836.59436 1135.93879 493.723904 227.953266 109.896427 54.4932110 26.8611892 13.5790489 6.89780504 3.35956284 1.60472212 0.64738236 0.25895294 0.10358118 0.04143247 0.01657299 0.00662919 0.00002223 -0.00001054 0.00000473 -0.00000159 0.00000030 -0.00000197 0.00000159 -0.00000268 0.00000388 -0.00000238 0.00008297 -0.00003937 0.00001769 -0.00000594 0.00000111 -0.00000737 0.00000593 -0.00000978 0.00001417 -0.00000899 0.00029938 -0.00014230 0.00006394 -0.00002144 0.00000402 -0.00002651 0.00002165 -0.00003729 0.00005431 -0.00003181 0.00107098 -0.00051073 0.00022985 -0.00007716 0.00001448 -0.00009624 0.00007633 -0.00012096 0.00017441 -0.00011910 0.00382874 -0.00183358 0.00082463 -0.00027646 0.00005181 -0.00034014 0.00028239 -0.00050746 0.00074294 -0.00040202 0.01332438 -0.00644372 0.00290989 -0.00097784 0.00018360 -0.00122560 0.00095774 -0.00144831 0.00207834 -0.00154323 0.04308590 -0.02117308 0.00956802 -0.00320950 0.00060131 -0.00393592 0.00331129 -0.00614262 0.00903794 -0.00461564 0.11971367 -0.06088506 0.02779772 -0.00936320 0.00175914 -0.01179566 0.00911585 -0.01324730 0.01902381 -0.01523000 0.25857629 -0.13806194 0.06344546 -0.02133718 0.00399627 -0.02603319 0.02243810 -0.04388995 0.06514997 -0.03023080 0.37670759 -0.21361181 0.10025669 -0.03399549 0.00640078 -0.04361072 0.03168453 -0.03609023 0.04963872 -0.05853645 0.29052745 -0.10939718 0.04204529 -0.01338364 0.00244927 -0.01284724 0.01869436 -0.07137220 0.10643967 0.00536191 0.08202510 0.29228859 -0.18964762 0.06743909 -0.01262865 0.07913357 -0.08792689 0.25125713 -0.40197410 0.10176085 0.00243651 0.56228582 -0.41812213 0.15543324 -0.02967675 0.21662972 -0.13475571 0.02004071 0.01281505 0.32755158 0.00122905 0.26498766 -0.04982975 -0.00008111 0.00095629 -0.05475619 -0.02024121 0.40183226 -0.57748202 -0.36231175 -0.00069832 0.02631134 0.60783959 -0.29090588 0.05566087 -0.34336182 0.47701787 -1.67484199 2.98808723 -0.81938196 0.00022829 0.00105672 0.50539913 -0.28982305 0.05840505 -0.49746845 0.09661860 1.44615377 -4.26138822 1.88362006 -0.00011278 -0.00008288 0.06553594 0.36775759 -0.09113946 1.42679586 -1.35076278 0.48978876 3.61650684 -2.24625292 0.00005844 0.00004993 -0.00499795 0.66853935 -0.14666221 -0.27410455 1.49359543 -2.25646184 -2.62262116 2.58036253 -0.00003212 -0.00003125 0.00286613 0.17669986 -0.09341232 -0.88367265 -0.06501167 2.90443507 1.37401415 -3.03488846 0.00001738 0.00001704 -0.00146273 0.00359938 0.27876677 -0.01370717 -1.38097216 -2.06310224 0.05279944 3.42296513 -0.00000829 -0.00001048 0.00063878 0.00022515 0.70626260 0.30357970 0.70273448 0.45017649 -1.04205187 -3.17163654 0.00000284 0.00000318 -0.00022908 0.00017663 0.14974935 0.11276213 0.35186487 0.38355959 0.87934330 1.72285588 4 -190.3066 -38.5160 -6.9052 -0.6810 * d-type ANO's, max 8 functions can be used 15 8 2902.88968 1224.09014 534.883231 238.946336 109.978553 52.3596680 25.3350581 12.4425921 6.07225684 2.89759660 1.33489028 0.55211656 0.19324080 0.06763428 0.02705371 0.00032889 -0.00014312 0.00002068 -0.00005326 0.00008905 -0.00010943 0.00015294 -0.00040459 0.00114066 -0.00049206 0.00007357 -0.00020270 0.00010275 0.00009740 -0.00008856 0.00257053 0.00614076 -0.00268640 0.00038932 -0.00100773 0.00158980 -0.00186008 0.00260114 -0.00634253 0.02654867 -0.01161637 0.00171977 -0.00463814 0.00398279 -0.00131058 0.00253791 0.02916409 0.09178443 -0.04094521 0.00597356 -0.01560159 0.02159327 -0.02223981 0.03137694 -0.05197984 0.23043591 -0.10357802 0.01536624 -0.04138317 0.03732787 -0.01573732 0.02928587 0.25898017 0.38138052 -0.16744732 0.02438014 -0.06359360 0.10155904 -0.12097718 0.17983192 -0.19007912 0.35197110 -0.10759004 0.01579197 -0.04741140 0.00355558 0.06797043 -0.05515212 1.44852589 0.12987282 0.20972816 -0.03858846 0.11209513 -0.01977607 -0.13661977 0.09662760 -3.76412039 0.01121172 0.49407470 -0.08273235 0.21759476 -0.57251594 0.92622661 -1.49029153 4.10961580 0.00049403 0.38222522 -0.06632367 0.22488385 0.25325188 -1.21340055 2.60915072 -2.53027124 -0.00021392 0.08774096 0.16899919 -0.74643489 1.01075182 0.36649441 -2.22154698 1.11523951 0.00006271 0.00011264 0.28038482 -0.42790398 -1.18195434 0.72365814 1.61640221 -0.48897748 -0.00003448 0.00122255 0.20418405 0.20545193 0.02258403 -1.64195086 -1.30662831 0.26184028 0.00001312 -0.00047246 0.66128277 0.41008576 0.38704527 1.11848358 0.65913848 -0.10783864 2 -27.8070 -3.2511 * f-type ANO's, max 4 functions can be used 4 4 1.332172 0.532869 0.213147 0.085259 0.10899360 -0.29305695 0.57260684 -1.24873374 0.76833529 -0.54362451 -0.03359370 1.65278590 0.22259065 0.82060517 -0.92905100 -1.42570320 0.02703690 0.34419238 1.14270253 0.74834101 0 * g-type ANO's, max 2 functions can be used 2 2 1.6652 0.2664 1.0 0.0 0.0 1.0 0 ************************************************************************ /Ba.ano-rcc.Roos.26s22p15d4f2g.12s10p8d4f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Ba Barium atom * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 6s and 6p orbitals. 5p correlated in CASPT2 * * Basic primitive: 23s19p12d - from Knut Faegri * * Augmented: 3s with exponent 0.40x lowest exponent * * 3p with exponent 0.40x lowest exponent * * 3d three diffuse optimized CASPT2 * * 4f (4/3) times basic 3d * * 2g with exponent 1.25 times f (added 081118) * * * * * * Contraction: State Field Method Weight * * Ba(1S,s2) 0.000 CASPT2 1/5 * * Ba(3P,sp) 0.000 CASPT2 1/5 * * Ba(3D,sd) 0.000 CASPT2 1/5 * * Ba+(2S,s) 0.000 CASPT2 1/5 * * Ba2 0.000 CASPT2 1/5 * * * * Contraction range: 5s3p - 12s10p8d4f2g * * Results(eV) * * Contraction CASPT2(Ba,1S) IP 3D 3P * * DZ: 7s5p3d -8129.205614355 4.942 2.304 1.633 * * DZP:7s6p5d1f -8129.2868485426 5.023 1.316 1.542 * * TZP:8s7p6d2f -8129.2973682399 5.052 1.191 1.540 * * QZP:9s8p7d3f -8129.3011164034 5.061 1.182 1.541 * * Large:12s10p8d4f -8129.3021938894 5.063 1.181 1.542 * * Expt. 5.210 1.166 1.622 * * * * The Ba dimer: CASSCF/CASPT2 results with 6s,6p,7s,7p active * *(2el/16 orb) with and without counterpoise correction (CP). * * Contraction: 12s10p8d4f * * 5p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt.* * Re(a) 5.231 5.232 5.094 5.100 * * De(eV) 0.129 0.129 0.143 0.141 * * D0(eV) 0.127 0.127 0.141 0.139 * * dG(1/2)(cm-1) 29.95 29.87 30.74 30.54 * * Comment: the primitive basis set gives Re=5.271 A, De=0.13 eV. * * (only 6s,6p active). * ************************************************************************ Options OrbitalEnergies EndOptions 56.00 4 * s-type ANO's, max 12 functions can be used 26 12 44657912.1 8203252.85 1956596.60 538220.722 165646.341 55739.1615 20199.2912 7780.32026 3149.14923 1328.93366 581.405015 260.690946 120.284157 57.4128518 27.8691714 13.7423116 6.77147296 3.26571964 1.52648119 0.64813559 0.26835876 0.12076144 0.05434265 0.02445419 0.01100444 0.00440178 0.00029225 -0.00010259 0.00004644 -0.00002158 0.00000851 -0.00000237 0.00000195 -0.00000808 0.00000832 -0.00000970 0.00000709 -0.00001392 0.00061797 -0.00021721 0.00009833 -0.00004570 0.00001803 -0.00000502 0.00000412 -0.00001712 0.00001758 -0.00002044 0.00001490 -0.00002932 0.00163012 -0.00057406 0.00025996 -0.00012082 0.00004766 -0.00001327 0.00001089 -0.00004524 0.00004664 -0.00005458 0.00003994 -0.00007825 0.00370991 -0.00131139 0.00059419 -0.00027625 0.00010898 -0.00003033 0.00002491 -0.00010348 0.00010596 -0.00012261 0.00008906 -0.00017586 0.00835604 -0.00297289 0.00134827 -0.00062674 0.00024720 -0.00006881 0.00005646 -0.00023470 0.00024311 -0.00028761 0.00021160 -0.00041163 0.01826982 -0.00657318 0.00298627 -0.00138955 0.00054834 -0.00015261 0.00012549 -0.00052091 0.00052784 -0.00060187 0.00043211 -0.00086268 0.03989653 -0.01464087 0.00667063 -0.00310254 0.00122363 -0.00034064 0.00027928 -0.00116188 0.00121797 -0.00148110 0.00110386 -0.00211067 0.08616780 -0.03276807 0.01501306 -0.00700289 0.00276562 -0.00076957 0.00063444 -0.00263009 0.00260470 -0.00288170 0.00201341 -0.00411679 0.17695483 -0.07209209 0.03337685 -0.01556534 0.00614039 -0.00170956 0.00140040 -0.00583483 0.00623029 -0.00796303 0.00604692 -0.01123338 0.30625579 -0.14303356 0.06771713 -0.03185282 0.01260856 -0.00350716 0.00290815 -0.01202478 0.01134913 -0.01188618 0.00778297 -0.01675056 0.35304737 -0.21197919 0.10475754 -0.04942705 0.01952670 -0.00543965 0.00443878 -0.01859289 0.02112362 -0.03069434 0.02444695 -0.04248813 0.17625679 -0.10105751 0.05170727 -0.02535396 0.01021033 -0.00282875 0.00247957 -0.00986203 0.00324758 0.00985937 -0.01363712 0.01339697 0.01397463 0.37106379 -0.26628703 0.13884704 -0.05638992 0.01569711 -0.01337128 0.05449453 -0.03706807 0.00932181 0.01053659 0.01503458 0.00304545 0.60102722 -0.61121843 0.33610081 -0.13687932 0.03842325 -0.03067564 0.13131243 -0.18203484 0.31350453 -0.27374055 0.44760330 -0.00230761 0.20030518 -0.09966290 0.07018495 -0.03248350 0.00888251 -0.00983412 0.03405234 0.07569688 -0.31520384 0.33778759 -0.45610778 0.00160710 0.00843776 0.85404267 -0.83274614 0.39287405 -0.11143777 0.09809207 -0.40465282 0.20566236 0.20101838 -0.35481625 0.20301853 -0.00108226 0.00052461 0.45681468 -0.60118294 0.28904817 -0.08450551 0.06050121 -0.28416364 0.74287260 -1.87644778 1.83262527 -2.73051193 0.00064375 -0.00021609 0.01645096 0.90044947 -0.58470487 0.17857043 -0.13290807 0.65740397 -1.67707026 4.26673820 -4.34897845 7.85775072 -0.00034009 -0.00013035 0.00764322 0.65881865 -0.77238421 0.25113727 -0.27041015 1.28389669 -0.11253171 -3.60682318 5.22808304 -10.93156276 0.00017812 0.00008141 -0.00332615 0.01596886 0.60371931 -0.23486916 0.38829586 -2.86320041 3.38308398 -0.29037970 -4.09972784 11.22715187 -0.00011347 -0.00002534 0.00221006 0.01534949 0.83666763 -0.47566695 0.19503782 0.80598331 -4.51907989 5.38273386 2.33032413 -11.76374459 0.00007973 0.00002925 -0.00150990 -0.00878397 0.00616502 -0.14343242 -0.05851315 1.46775701 1.36151862 -9.49906266 -0.18646441 11.77288110 -0.00004984 -0.00001026 0.00100519 0.00613541 0.04765438 0.62070168 0.14502047 0.34288931 3.84004271 10.46660381 -1.32395608 -9.65901814 0.00003058 0.00003366 -0.00043479 -0.00292353 -0.01234404 0.42586616 -2.87562619 -2.75700867 -5.91055830 -8.53163940 0.49949092 6.02460168 -0.00001196 0.00000014 0.00026201 0.00158766 0.00182278 0.30307693 3.71239381 2.22791322 3.95472070 5.16983187 1.76168342 -2.10952420 0.00000275 0.00000071 -0.00005501 -0.00033784 0.00086430 -0.06680545 -0.99411036 -0.64685907 -1.29413546 -1.93894979 -1.92577969 0.03003066 6 -1381.4807 -222.3280 -48.6076 -10.2494 -1.6024 -0.1630 * p-type ANO's, max 10 functions can be used 22 10 3810207.00 564863.400 118832.200 30922.4800 9525.64200 3374.87600 1335.45000 574.842800 263.504000 126.350200 62.4888200 30.9661200 15.6758600 8.02592600 3.90765200 1.89382600 0.79666540 0.36435220 0.14901130 0.05960452 0.02384181 0.00953672 0.00002051 -0.00000977 0.00000444 -0.00000158 0.00000038 -0.00000141 0.00000181 -0.00000243 0.00000164 -0.00000458 0.00007470 -0.00003562 0.00001621 -0.00000575 0.00000140 -0.00000514 0.00000664 -0.00000881 0.00000587 -0.00001629 0.00026438 -0.00012625 0.00005745 -0.00002039 0.00000495 -0.00001811 0.00002334 -0.00003178 0.00002168 -0.00006132 0.00092876 -0.00044489 0.00020283 -0.00007201 0.00001745 -0.00006466 0.00008366 -0.00010864 0.00007064 -0.00019257 0.00328020 -0.00157766 0.00071834 -0.00025505 0.00006194 -0.00022520 0.00028948 -0.00040507 0.00028355 -0.00081736 0.01137313 -0.00551905 0.00252497 -0.00089689 0.00021722 -0.00081039 0.00105120 -0.00132972 0.00084002 -0.00223873 0.03706290 -0.01825294 0.00834592 -0.00296596 0.00072075 -0.00260681 0.00334560 -0.00479094 0.00342258 -0.01001690 0.10541207 -0.05357816 0.02476848 -0.00881474 0.00213425 -0.00801165 0.01042495 -0.01293817 0.00798743 -0.02098551 0.23710619 -0.12626659 0.05863930 -0.02090626 0.00508709 -0.01825927 0.02340207 -0.03479502 0.02562035 -0.07673624 0.36909180 -0.20920670 0.09949683 -0.03559007 0.00860187 -0.03301164 0.04327495 -0.04887332 0.02668405 -0.06187638 0.31627859 -0.14319758 0.06091341 -0.02135647 0.00526448 -0.01585544 0.01858001 -0.04663436 0.04610125 -0.15602307 0.10534629 0.22686056 -0.15051688 0.05739403 -0.01427689 0.04618273 -0.05874662 0.14098988 -0.13431844 0.47946159 0.00560106 0.55859333 -0.41567164 0.16231115 -0.03930078 0.16520408 -0.22595219 0.19251811 -0.05114265 -0.03212700 0.00138018 0.32211710 -0.14126662 0.04311610 -0.01109102 -0.00196176 0.03460509 0.14516949 -0.24014334 0.90363187 -0.00078383 0.04220785 0.55427271 -0.28919378 0.07533175 -0.23699647 0.31454299 -1.00051567 1.04078457 -4.05488036 0.00028574 0.00051353 0.56700152 -0.33683465 0.08283240 -0.42188884 0.58019995 0.21458704 -0.86783294 5.90816001 -0.00016567 0.00029250 0.09683799 0.24795544 -0.07200144 0.79513486 -1.67955812 2.15278119 -0.53777507 -5.69625029 0.00009145 -0.00014435 -0.00852384 0.67253541 -0.24134637 0.35598779 0.65883078 -3.40826006 1.92276897 4.51261661 -0.00004382 0.00004912 0.00397517 0.28417286 -0.04394576 -0.63703118 1.40345146 2.67547761 -2.78936269 -2.86784189 0.00002256 -0.00002668 -0.00193929 -0.00017714 0.20804996 -0.85638084 -1.97612817 -0.98848998 3.27572087 1.78944431 -0.00000961 0.00001047 0.00076983 0.00450484 0.81621252 0.79982114 0.75571879 -0.54300214 -3.11741755 -1.00157736 0.00000314 -0.00000348 -0.00025335 -0.00140637 0.06084275 0.15507961 0.29702439 0.81505252 1.78492004 0.37972440 4 -199.3947 -41.0453 -7.6995 -0.8995 * d-type ANO's, max 8 functions can be used 15 8 3149.14923 1328.93366 581.405015 260.690946 120.284157 57.4128518 27.8691714 13.7423116 6.77147296 3.26571964 1.52648119 0.64813559 0.264601 0.108023 0.044100 0.00031118 -0.00013839 0.00002563 -0.00005269 0.00005796 -0.00010467 0.00017640 -0.00032020 0.00106715 -0.00047214 0.00008590 -0.00019336 0.00012948 -0.00000151 -0.00014058 0.00264868 0.00568930 -0.00254414 0.00047100 -0.00097356 0.00104114 -0.00179846 0.00296255 -0.00485228 0.02457438 -0.01101379 0.00201823 -0.00441148 0.00353470 -0.00270600 0.00223507 0.03285617 0.08574651 -0.03909990 0.00723608 -0.01513020 0.01502503 -0.02284223 0.03519492 -0.02993057 0.21942202 -0.10112497 0.01860525 -0.04054745 0.03328471 -0.02848014 0.02921917 0.29057373 0.37382643 -0.16858481 0.03126729 -0.06546709 0.07052286 -0.12086505 0.21052039 -0.12274186 0.36065212 -0.12114204 0.02065859 -0.05226432 0.03301778 0.02418818 -0.06775446 1.27877811 0.14358652 0.18692127 -0.04155034 0.10078946 -0.05710378 -0.06123189 0.14986915 -3.71648191 0.01475010 0.49010706 -0.10784262 0.23033688 -0.34550691 0.81639129 -1.77761895 4.28753533 0.00042429 0.39683402 -0.07244468 0.23232815 -0.04878736 -0.75408458 3.14104230 -2.84244825 -0.00018919 0.09553297 0.13619611 -0.70856017 1.06898045 -0.66528708 -2.92245127 1.45784583 0.00006593 -0.00059141 0.33596173 -0.44053705 -0.70933842 1.90387151 2.18181692 -0.76016185 -0.00003739 0.00201146 0.29999456 0.23866477 -0.75310983 -2.07852964 -1.36583593 0.37665716 0.00001339 -0.00070685 0.49658081 0.51040627 0.93252258 1.07290197 0.53066216 -0.12933816 2 -29.9480 -3.8548 * f-type ANO's, max 4 functions can be used 4 4 0.864180 0.352801 0.144031 0.058780 0.35304976 -0.56044483 0.94701888 -0.86031702 0.52962221 -0.19451471 -0.90922199 1.66206512 0.22849014 0.54542125 -0.25249119 -1.86879246 0.16129272 0.45351666 0.77587544 1.11393011 0 * g-type ANO's, max 2 functions can be used 2 2 0.4410 0.1800 1.0 0.0 0.0 1.0 0 ************************************************************************ /La.ano-rcc.Roos.24s21p15d5f3g2h.11s10p8d5f3g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * La Lanthanum atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5d,6s,6p (3/9). 5s,5p correlated in CASPT2 * * Basic primitive: 23s19p14d from K. Faegri * * * * Augmented: 1s with exponent 0.40x lowest exponent * * 2p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 5f with exponent CASPT2 optimized * * 4g with exponents 1.25*f * * 2h with exponents 1.2*g (081118) * * * * Contraction: State Field Method Weight * * La(2D,s2d) 0.000 CASPT2 1/5 * * La(2P,s2p) 0.000 CASPT2 1/5 * * La+(1S,s2) 0.000 CASPT2 1/5 * * La-(3F,s2d2) 0.000 CASPT2 1/5 * * La(2D,s2d) 0.010 CASPT2 1/5 * * * * Results obtained with the smaller active space within parenthesis * * Contraction range: 6s5p3d1f - 11s10p8d5f3g * * Results(eV) * * Contraction CASPT2(La,2D) 2P IP EA * * MB: 6s5p3d -8486.58239830 1.625 5.616 0.846 * * DZP:7s6p4d1f -8486.72007395 1.763 5.510 -0.190 * * TZP:8s7p5d2f1g -8486.77718444 1.876 5.498 -0.390 * * QZP:9s8p6d3f2g -8486.78980403 1.889 5.515 -0.443 * * large:11s10p8d5f3g -8486.79558758 1.892 5.518 -0.454 * * Primitive: -8486.79579089 1.893 5.517 -0.454 * * Expt. 1.975 5.652 -0.47 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * for (6s)2(6d) and (6s)2(6p) we obtain (largest basis set) * * 2D J=3/2 0.000 IP(2D,J=3/2 to 3F, J=2): 5.43 (5.56) * * J=5/2 0.135(0.131) * * 2P J=1/2 1.853(1.887) * * J=3/2 2.012(2.051) Expt data within parenthesis * ************************************************************************ Options OrbitalEnergies EndOptions 57.00 5 * s-type ANO's, max 11 functions can be used 24 11 44334794.2 8123190.06 1933165.17 530660.675 162993.864 54741.6813 19800.6504 7611.63314 3073.74453 1293.69218 564.232150 251.407624 115.669634 55.0689832 26.6987416 13.1632213 6.41189459 3.07135819 1.42250633 0.56974097 0.22988546 0.09195418 0.03678167 0.01471267 0.00031377 -0.00011058 0.00005023 -0.00002360 0.00000957 -0.00000281 0.00000328 -0.00001074 0.00001082 -0.00001737 0.00003832 0.00066370 -0.00023421 0.00010641 -0.00004999 0.00002027 -0.00000596 0.00000694 -0.00002273 0.00002285 -0.00003674 0.00008203 0.00174886 -0.00061841 0.00028105 -0.00013202 0.00005355 -0.00001575 0.00001834 -0.00006014 0.00006070 -0.00009736 0.00021263 0.00397771 -0.00141198 0.00064208 -0.00030171 0.00012236 -0.00003598 0.00004189 -0.00013695 0.00013731 -0.00022118 0.00050260 0.00895263 -0.00319986 0.00145660 -0.00068437 0.00027762 -0.00008167 0.00009510 -0.00031276 0.00031743 -0.00050734 0.00107174 0.01955723 -0.00707111 0.00322435 -0.00151647 0.00061496 -0.00018082 0.00021043 -0.00068493 0.00068024 -0.00110274 0.00264626 0.04264333 -0.01574656 0.00720329 -0.00338647 0.00137448 -0.00040448 0.00047121 -0.00156049 0.00160643 -0.00254550 0.00491728 0.09182013 -0.03518053 0.01618427 -0.00763152 0.00309488 -0.00090968 0.00105809 -0.00341183 0.00332029 -0.00545816 0.01459302 0.18706898 -0.07713251 0.03589242 -0.01692275 0.00687770 -0.00202534 0.00236144 -0.00791820 0.00835354 -0.01305134 0.02125287 0.31722470 -0.15087842 0.07186356 -0.03419322 0.01387991 -0.00407744 0.00473820 -0.01500490 0.01401424 -0.02374090 0.07687583 0.34820276 -0.21488748 0.10714956 -0.05114499 0.02089424 -0.00616799 0.00721251 -0.02521534 0.02870149 -0.04298707 0.02969159 0.15624114 -0.07024580 0.03447083 -0.01722511 0.00686134 -0.00196841 0.00221007 -0.00287197 -0.00629652 0.00130561 0.17807033 0.00807397 0.43018264 -0.31910016 0.16940810 -0.06997796 0.02052118 -0.02373776 0.06698493 -0.04448061 0.10070478 -0.77226363 0.00337411 0.57805391 -0.61744588 0.34736810 -0.14837625 0.04430198 -0.05233512 0.20410481 -0.27264537 0.38402934 0.38837572 -0.00250157 0.15562040 0.03404689 -0.01745857 0.01055437 -0.00402561 0.00622042 -0.09615850 0.25733095 -0.30546172 -1.93310576 0.00166939 0.00603677 0.89551779 -0.94932495 0.45665105 -0.13630255 0.15885950 -0.40889625 0.14884015 -0.63760119 8.50930985 -0.00106864 -0.00070474 0.35801452 -0.40034574 0.21522650 -0.06984784 0.08512426 -0.53264495 1.09321826 -1.00344843 -14.89523981 0.00061237 0.00041513 0.00630050 1.04335501 -0.79600636 0.26648645 -0.33595333 1.87090400 -3.50289829 5.85424688 14.89203233 -0.00029736 -0.00037949 0.00521573 0.49396098 -0.59831081 0.20281415 -0.23259845 -0.30787814 3.36409840 -8.84158006 -9.88255221 0.00013663 0.00019019 -0.00203316 -0.00327619 0.95949384 -0.41679836 0.65461596 -2.83825811 -0.24370050 8.75289306 5.43312582 -0.00007394 -0.00009902 0.00094664 0.00865999 0.56060973 -0.51606312 0.48626544 3.08174474 -3.35203575 -7.65617977 -3.25552207 0.00003928 0.00005417 -0.00051423 -0.00434703 -0.03744918 0.38113562 -1.21616821 -0.24827364 5.47515453 5.74804680 1.87965357 -0.00001814 -0.00002537 0.00023896 0.00203930 0.02257005 0.75024611 -0.68178152 -1.70134936 -4.72050752 -3.39373962 -0.92848608 0.00000520 0.00000721 -0.00006779 -0.00057880 -0.00635218 0.20084611 1.48439890 1.12603899 1.93851552 1.14432939 0.28000316 6 -1436.3365 -232.6795 -51.4496 -11.0945 -1.7897 -0.1864 * p-type ANO's, max 10 functions can be used 21 10 3947501.17 585217.192 123114.084 32036.7170 9868.88138 3496.48341 1383.57034 595.556178 272.998837 130.903043 64.7404875 32.0819227 16.2407083 8.31512574 4.04845718 1.96206638 0.82537179 0.33014872 0.13205949 0.05282379 0.02112952 0.00002154 -0.00001031 0.00000474 -0.00000177 0.00000058 -0.00000169 0.00000190 -0.00000275 0.00000453 -0.00000990 0.00007819 -0.00003746 0.00001725 -0.00000643 0.00000210 -0.00000618 0.00000691 -0.00000980 0.00001610 -0.00003808 0.00027525 -0.00013207 0.00006080 -0.00002266 0.00000738 -0.00002162 0.00002443 -0.00003639 0.00005982 -0.00011677 0.00096027 -0.00046217 0.00021313 -0.00007960 0.00002593 -0.00007683 0.00008534 -0.00011528 0.00018927 -0.00052785 0.00336498 -0.00162654 0.00074933 -0.00027898 0.00009095 -0.00026449 0.00030193 -0.00047429 0.00078115 -0.00120787 0.01157863 -0.00564648 0.00261302 -0.00097772 0.00031842 -0.00094998 0.00104515 -0.00132950 0.00218345 -0.00734331 0.03750988 -0.01857066 0.00859268 -0.00319875 0.00104318 -0.00301676 0.00347555 -0.00570042 0.00941319 -0.01182323 0.10623878 -0.05427593 0.02538320 -0.00952664 0.00310271 -0.00931342 0.01017455 -0.01229876 0.02028331 -0.07976219 0.23826155 -0.12758901 0.05998224 -0.02236757 0.00730038 -0.02093567 0.02449206 -0.04286211 0.07123441 -0.06338290 0.36964621 -0.21050287 0.10127832 -0.03837181 0.01249367 -0.03834501 0.04056186 -0.03799797 0.06211826 -0.41550264 0.31498643 -0.14188783 0.06083457 -0.02163651 0.00709251 -0.01693372 0.02514830 -0.08626166 0.13867982 0.44514196 0.10390050 0.23377007 -0.15774502 0.06165999 -0.02042417 0.05229225 -0.07681205 0.24094210 -0.42931902 -0.42454013 0.00530481 0.56190448 -0.42571314 0.17930663 -0.05888489 0.19809592 -0.19590957 0.02699347 -0.03591605 3.47037337 0.00133604 0.31469007 -0.12810230 0.03089755 -0.01010907 -0.01757126 -0.02683462 0.50653667 -0.74010208 -7.29157852 -0.00076611 0.03969978 0.58041247 -0.30920325 0.10738439 -0.27308364 0.48681508 -1.85176045 3.67560913 7.72958159 0.00026491 0.00035864 0.55127275 -0.37645801 0.13023925 -0.54543400 0.36722935 1.56031348 -5.29974930 -5.19482960 -0.00013212 0.00022604 0.08045042 0.41578491 -0.17596305 1.28061014 -1.81851394 0.44517981 4.58990071 2.60959474 0.00006417 -0.00011050 -0.00510380 0.70795950 -0.37328944 -0.11874027 1.85788719 -2.26026232 -3.57778469 -1.39655686 -0.00003327 0.00004702 0.00259515 0.11239667 0.12828083 -1.14730819 -0.36668210 3.14529967 2.68274497 0.79726533 0.00001570 -0.00002047 -0.00119835 0.01143812 0.73640046 0.26721022 -1.24726423 -2.75870181 -1.69103299 -0.41488724 -0.00000499 0.00000678 0.00037047 -0.00303396 0.29364503 0.57729876 1.22011187 1.31876974 0.65958104 0.14243797 4 -208.6041 -43.5408 -8.4075 -1.0265 * d-type ANO's, max 8 functions can be used 15 8 3073.74453 1293.69218 564.232150 251.407624 115.669634 55.0689832 26.6987416 13.1632213 6.41189459 3.07135819 1.42250633 0.56974097 0.22988546 0.07826592 0.03130637 0.00035916 -0.00016382 0.00004053 -0.00006360 0.00006465 -0.00012927 0.00012400 -0.00026346 0.00123192 -0.00055379 0.00012956 -0.00017821 0.00010048 0.00002862 0.00015696 0.00244701 0.00664572 -0.00304769 0.00075206 -0.00117016 0.00115820 -0.00222336 0.00217356 -0.00387191 0.02853391 -0.01304491 0.00311382 -0.00448387 0.00327058 -0.00287993 0.00561957 0.03153182 0.09783446 -0.04578544 0.01124339 -0.01714966 0.01594650 -0.02776399 0.02932259 -0.01948122 0.24145889 -0.11341795 0.02720259 -0.03937138 0.02929677 -0.02820353 0.05286515 0.27490040 0.38835515 -0.17828465 0.04411646 -0.06959136 0.07038038 -0.13841847 0.14529487 -0.16159636 0.34068462 -0.09529390 0.01816998 -0.02366722 0.00129481 0.07213762 0.02311818 1.21034342 0.11556483 0.25495820 -0.07106404 0.09447781 -0.03476649 -0.09159057 -0.17801770 -3.53918021 0.00769711 0.51770890 -0.15949344 0.29506805 -0.38937485 0.99592017 -1.07090191 4.17246854 0.00060682 0.33770762 -0.04119724 0.02439587 0.17941208 -1.31862513 2.36207722 -2.74431762 -0.00030192 0.05485111 0.27059543 -0.80590867 0.87887190 0.18615047 -2.45083367 1.39782394 0.00011541 -0.00294926 0.49738592 -0.03668349 -0.95766326 0.97507901 1.92409530 -0.73044685 -0.00005099 0.00147199 0.39077719 0.52928977 -0.20053360 -1.49735530 -1.33135278 0.36029917 0.00001885 -0.00052694 0.08101157 0.30796928 0.87516873 1.04605495 0.69086313 -0.15419031 3 -32.0480 -4.3728 -0.2240 * f-type ANO's, max 5 functions can be used 5 5 5.938678 1.503588 0.601435 0.240574 0.102252 0.04443221 -0.01982415 0.06309812 -0.56884454 0.95170034 0.14851212 0.20545270 0.67952058 -0.65570920 -1.21765427 0.59813856 0.67568997 -0.09445950 1.22116898 1.26577658 0.31264700 -0.57446537 -1.03285099 -1.25140668 -0.99571552 0.16941465 -0.53252080 1.03126009 0.77904813 0.48787423 0 * g-type ANO's, max 3 functions can be used 3 3 0.751793 0.300717 0.127815 0.81041319 -0.76315980 0.64310229 0.24706439 0.76070800 -1.39781300 0.08486214 0.43823969 1.25812002 0 * h-type ANO's, max 2 functions can be used 2 2 0.9022 0.3608 1.0 0.0 0.0 1.0 0 ************************************************************************ /Ce.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Ce Cerium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f,5d,6p orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s with exponent 0.40x lowest exponent * * 3p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Ce(1G,f1d1s2) 0.000 CASPT2 1/4 * * Ce(3F,f1d1s2) 0.000 CASPT2 1/4 * * Ce+(4I,f1d2) 0.000 CASPT2 1/4 * * Ce(1G,f1d1s2) 0.010 CASPT2 1/4 * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) * * Contraction CASPT2(Ce,1G) 3F IP * * MB: 6s5p3d1f -8853.38854803 0.204 5.849 * * DZP:7s6p3d2f1g -8853.55738367 0.238 5.657 * * TZP:8s7p4d3f2g1h -8853.59719933 0.274 5.712 * * QZP:9s8p5d4f3g2h -8853.62064182 0.229 5.711++ * * large:12s11p8d7f4g2h -8853.62754563 0.224 5.728++ * * Primitive: -8853.63121540 0.272 5.731 * * Expt (J averaged). 0.240 5.980 * *++ An imaginary levelshift of 0.1 was used * *Note: more accurate results requires spin-orbit coupling * *AN SOC calculation of the IP gives 5.53 eV (Expt. 5.54) * ************************************************************************ Options OrbitalEnergies EndOptions 58.00 5 * s-type ANO's, max 12 functions can be used 25 12 45191317.3 8375256.96 2008484.48 553938.141 170633.491 57400.9238 20779.2538 7989.27326 3225.20602 1356.51771 591.159645 263.327832 121.071763 57.6253036 27.9498725 13.7930970 6.72376354 3.22291959 1.49142031 0.59320372 0.23792043 0.08040999 0.02876124 0.01150450 0.00460118 0.00032964 -0.00011665 0.00005317 -0.00002509 0.00001014 -0.00000304 0.00000846 -0.00001120 0.00001187 -0.00001659 0.00003524 -0.00001134 0.00068489 -0.00024267 0.00011064 -0.00005222 0.00002109 -0.00000632 0.00001759 -0.00002326 0.00002463 -0.00003452 0.00007420 -0.00002361 0.00179991 -0.00063904 0.00029144 -0.00013754 0.00005557 -0.00001665 0.00004638 -0.00006147 0.00006522 -0.00009100 0.00019139 -0.00006219 0.00406582 -0.00144917 0.00066130 -0.00031218 0.00012611 -0.00003778 0.00010506 -0.00013877 0.00014666 -0.00020628 0.00045096 -0.00014122 0.00910923 -0.00326929 0.00149344 -0.00070494 0.00028484 -0.00008538 0.00023809 -0.00031654 0.00033691 -0.00046711 0.00095075 -0.00031896 0.01978345 -0.00718300 0.00328692 -0.00155305 0.00062733 -0.00018790 0.00052139 -0.00068519 0.00072024 -0.00102454 0.00236047 -0.00070407 0.04288155 -0.01590114 0.00729993 -0.00344799 0.00139392 -0.00041801 0.00116973 -0.00156730 0.00168190 -0.00229392 0.00426621 -0.00156163 0.09178232 -0.03531167 0.01630228 -0.00772274 0.00311972 -0.00093393 0.00257970 -0.00335371 0.00348454 -0.00508008 0.01298025 -0.00352742 0.18622566 -0.07705323 0.03598333 -0.01704601 0.00690032 -0.00207120 0.00583277 -0.00792430 0.00862657 -0.01143721 0.01773615 -0.00775772 0.31569904 -0.15042077 0.07188483 -0.03436101 0.01389451 -0.00415569 0.01138019 -0.01448183 0.01469925 -0.02254418 0.06882616 -0.01607065 0.34839281 -0.21454441 0.10730159 -0.05146456 0.02093987 -0.00630571 0.01814649 -0.02578804 0.02933291 -0.03559030 0.01871306 -0.02391043 0.15839633 -0.07202808 0.03539656 -0.01772309 0.00704257 -0.00203759 0.00406331 -0.00050669 -0.00497453 -0.00845758 0.17792677 -0.00623085 0.00864270 0.42700530 -0.31797212 0.16969391 -0.06985828 0.02081039 -0.05414175 0.05935646 -0.04981602 0.11441103 -0.71068704 0.09994727 0.00334174 0.57967474 -0.62065275 0.35144521 -0.14955223 0.04563960 -0.13985327 0.22122833 -0.27634535 0.28388234 0.48332636 0.19514679 -0.00249361 0.15742410 0.03176063 -0.01705691 0.01035451 -0.00440696 0.04024942 -0.13631961 0.24167924 -0.09531468 -2.30741577 -0.13107252 0.00166746 0.00608564 0.89813719 -0.96045983 0.46107662 -0.13939368 0.35968222 -0.34584187 0.24725753 -0.98351813 8.83029352 -1.38478846 -0.00106330 -0.00070170 0.35776521 -0.39403837 0.21032910 -0.07097500 0.28907053 -0.68332604 1.02636800 -0.23222085 -14.84605341 3.32913035 0.00060263 0.00040816 0.00641992 1.05054608 -0.80171399 0.27530444 -1.14616803 2.42468282 -3.92805420 4.46832279 14.49040454 -3.98165419 -0.00028524 -0.00036406 0.00498852 0.48664741 -0.58118644 0.19532425 -0.07536401 -1.43813517 4.71695042 -7.23880097 -9.29190573 3.21469451 0.00012367 0.00017308 -0.00183499 -0.00234159 0.96352814 -0.41481860 1.93568676 -1.76142537 -2.74469218 7.23431608 4.70312622 -2.39201713 -0.00005840 -0.00007818 0.00073481 0.00696803 0.53804745 -0.51960293 -1.09501320 3.36237809 0.11204671 -5.90185991 -2.27554017 2.08286153 0.00002734 0.00003801 -0.00035341 -0.00302178 -0.02269072 0.56623603 -1.16763419 -2.52039675 2.28426862 4.50386777 0.83679379 -2.43534063 -0.00001635 -0.00002256 0.00021414 0.00186154 0.02262397 0.77229624 0.99220235 0.46880222 -3.60892659 -3.59464822 0.07393357 3.84756064 0.00000877 0.00001222 -0.00011370 -0.00098820 -0.01068642 -0.04230791 0.21580085 0.65859660 2.45843921 1.77234419 -0.76846381 -4.71662626 -0.00000265 -0.00000370 0.00003446 0.00030002 0.00330873 0.02710784 0.02580110 0.01956529 -0.22443096 -0.10704112 0.62519038 2.76727247 6 -1491.9358 -242.7605 -53.7364 -11.3842 -1.7384 -0.1689 * p-type functions, max 11 functions can be used 22 11 3555062.42 524129.966 109980.949 28617.5242 8834.96472 3139.55221 1245.36053 536.789665 245.860493 117.583984 57.7776005 28.0566294 14.0640973 6.94695462 3.39735340 1.62215185 0.72992149 0.31474648 0.12199870 0.04879948 0.01951979 0.00780792 0.00002528 -0.00001215 0.00000562 -0.00000208 0.00000083 -0.00000222 0.00000213 -0.00000361 0.00000412 -0.00000526 0.00000666 0.00009290 -0.00004471 0.00002070 -0.00000767 0.00000305 -0.00000817 0.00000778 -0.00001313 0.00001526 -0.00002034 0.00002547 0.00033077 -0.00015947 0.00007385 -0.00002738 0.00001090 -0.00002925 0.00002811 -0.00004834 0.00005379 -0.00006431 0.00008263 0.00116774 -0.00056505 0.00026191 -0.00009704 0.00003855 -0.00010308 0.00009749 -0.00016150 0.00019534 -0.00028439 0.00034977 0.00413010 -0.00200696 0.00093093 -0.00034548 0.00013768 -0.00037012 0.00035899 -0.00063030 0.00067026 -0.00069927 0.00093013 0.01426056 -0.00700385 0.00325703 -0.00120693 0.00047908 -0.00127875 0.00119879 -0.00194371 0.00246666 -0.00394194 0.00476888 0.04591457 -0.02291895 0.01069030 -0.00397346 0.00158514 -0.00426976 0.00417398 -0.00745393 0.00764832 -0.00703510 0.00971365 0.12707685 -0.06576794 0.03093332 -0.01148364 0.00455593 -0.01215102 0.01131279 -0.01802141 0.02391211 -0.04130012 0.04949485 0.27195408 -0.14786967 0.07028071 -0.02624391 0.01049147 -0.02836489 0.02812392 -0.05175385 0.05008512 -0.03519066 0.05332020 0.38448390 -0.22145513 0.10687655 -0.03978925 0.01572781 -0.04165155 0.03725183 -0.05305788 0.08731803 -0.19573835 0.22316427 0.27590119 -0.08299702 0.02826125 -0.01002254 0.00423179 -0.01244723 0.01781263 -0.05343687 -0.00676625 0.22941866 -0.23926142 0.06674184 0.36171950 -0.24866283 0.10064947 -0.04123206 0.11647555 -0.12993465 0.29300470 -0.20373275 -0.16129035 0.04742766 0.00048450 0.56408065 -0.43737455 0.17740980 -0.07027977 0.18815537 -0.15293692 0.14048704 -0.50725232 1.71470235 -1.84299704 0.00107991 0.20154719 0.09956796 -0.06824172 0.02699945 -0.08407313 0.04391812 0.09250046 0.78192838 -4.18989173 5.04667931 -0.00069879 0.00935151 0.69677739 -0.40484260 0.17883148 -0.55927081 0.73725211 -2.03516215 1.22987566 4.95551204 -6.53762859 0.00028142 0.00236661 0.36807766 -0.20486927 0.07554467 -0.08201804 -0.41063604 3.11360912 -3.82519707 -3.65532950 5.57799563 -0.00014590 -0.00092059 0.02432152 0.52283848 -0.29833139 1.43433261 -1.21993382 -1.65757295 4.83076301 1.87257366 -3.87273642 0.00006952 0.00040688 0.00288280 0.60256179 -0.34859699 -0.77248641 1.85895661 -0.59077607 -4.31847298 -0.52923475 2.60727984 -0.00003334 -0.00019988 -0.00127646 0.10930138 0.34238719 -0.81468352 -0.79876555 2.08986241 3.38642182 -0.49327757 -2.09417457 0.00001794 0.00010834 0.00069002 -0.00568575 0.72244307 0.49649828 -0.82298811 -2.27239394 -2.29035780 1.46419330 2.15462281 -0.00000858 -0.00005176 -0.00033804 0.00297317 0.12316783 0.39404419 1.13186818 1.19357051 0.85704545 -2.13651687 -2.12113457 0.00000272 0.00001642 0.00010801 -0.00087118 0.01314713 0.03584077 0.05112408 -0.00508332 0.08363012 1.54645200 1.29771036 4 -217.4970 -45.4869 -8.6048 -0.9810 * d-type functions, max 8 functions can be used 15 8 3225.20602 1356.51771 591.159645 263.327832 121.071763 57.6253036 27.9498725 13.7930970 6.72376354 3.22291959 1.49142031 0.59320372 0.23792043 0.08040999 0.03216400 0.00036080 -0.00016620 0.00004409 -0.00007147 0.00007776 -0.00013133 0.00008703 -0.00016687 0.00123163 -0.00055891 0.00014018 -0.00018987 0.00006681 -0.00001301 0.00033155 0.00227925 0.00662465 -0.00306843 0.00081209 -0.00130251 0.00136527 -0.00226351 0.00159650 -0.00218411 0.02845879 -0.01313762 0.00336248 -0.00485335 0.00305479 -0.00356512 0.00743949 0.03167347 0.09785454 -0.04626124 0.01218471 -0.01904005 0.01818617 -0.02892791 0.02450426 0.00113625 0.24200500 -0.11483112 0.02953527 -0.04291408 0.02802238 -0.03423785 0.06678471 0.27150942 0.38936628 -0.18059733 0.04792523 -0.07810408 0.08414707 -0.14180477 0.10632786 -0.10691633 0.33994842 -0.09401009 0.01890221 -0.02227128 -0.01658805 0.06043388 0.08776007 1.03642818 0.11412511 0.26153366 -0.07854484 0.10097943 -0.00042718 -0.04560567 -0.34534499 -3.34732470 0.00745890 0.51948624 -0.17237288 0.34389634 -0.53037473 1.04113855 -0.70664249 4.09045294 0.00064083 0.33156886 -0.03647479 -0.02620654 0.44474723 -1.61517985 1.96103201 -2.75913495 -0.00028169 0.05218106 0.30323193 -0.92281983 0.68530014 0.76178776 -2.24051517 1.44773448 0.00011977 -0.00286709 0.53592531 0.17958719 -1.14895121 0.37671629 1.93492095 -0.78776296 -0.00004618 0.00140086 0.35235101 0.60963522 0.31577262 -1.19890838 -1.52812460 0.41326352 0.00001878 -0.00052118 0.01470508 0.11296449 0.62943760 1.09237771 0.90243804 -0.18685041 2 -33.5802 -4.3988 * f-type functions, max 7 functions can be used 11 7 117.583984 57.7776005 28.0566294 14.0640973 6.94695462 3.39735340 1.62215185 0.72992149 0.31474648 0.12589859 0.05035943 0.00309537 -0.00221909 0.00167961 -0.00004632 0.00011156 -0.00385498 0.01957749 0.01021691 -0.00782243 0.00916299 0.01331996 -0.01487988 -0.00691683 0.00130854 0.03772998 -0.02704796 0.02017686 -0.00157197 0.00360747 -0.04135058 0.23857542 0.09822897 -0.07485604 0.08354679 0.10948932 -0.12054697 -0.06211994 -0.03001502 0.20982815 -0.15326940 0.11853833 0.00932610 -0.02339906 -0.32909579 1.51925156 0.29951076 -0.23153993 0.31645181 0.53277106 -0.63632129 -0.32803121 -2.77603283 0.33498447 -0.19145045 0.03403136 -0.62207577 1.31147479 1.63356753 2.30742877 0.27034456 0.29209375 -0.85156873 -0.49439144 -0.79841514 -2.09642190 -1.44998084 0.14048340 0.47519449 0.14783736 1.13452750 -0.23894871 1.89828764 0.84757685 0.03460312 0.33147647 0.56619418 -0.44302012 1.07524588 -1.45102155 -0.44860633 0.00678382 0.07352276 0.18831028 -0.48767237 -1.06044340 0.77791367 0.17966787 1 -0.3145 * g-type functions, max 4 functions can be used 4 4 2.276372 0.910549 0.3642196 0.145688 0.14456565 -0.33959696 1.00795164 -0.71491960 0.64396196 -0.51436137 -0.69289313 1.22067665 0.36402981 0.66815373 -0.17650417 -1.42804365 0.06626818 0.41247185 0.63053266 1.04460899 0 * h-type ANO's, max 2 functions can be used 2 2 1.0926588 .43706352 0.74915516 -0.89650163 0.37997587 1.10479272 0 ************************************************************************ /Pr.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Pr Praseodymium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f,5d,6p orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s with exponent 0.40x lowest exponent * * 3p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Pr(4I,f3s2) 0.000 CASPT2 1/4 * * Pr(4I,f2d1s2) 0.000 CASPT2 1/4 * * Pr+(5I,f3s1) 0.000 CASPT2 1/4 * * Pr(4I,f3s2) 0.010 CASPT2 1/4 * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) * * Contraction CASPT2(Pr,4I) 4I,f2d1s2 IP * * MB: 6s5p3d1f -9229.82255291 -0.066 5.085 * * DZP:7s6p3d2f1g -9230.05528455 0.690 5.305 * * TZP:8s7p4d3f2g1h -9230.11592861 0.652 5.349 * * QZP:9s8p5d4f3g2h -9230.13127839 0.588 5.337 * * large:12s11p8d7f4g2h -9230.14563185 0.595 5.348 * * Primitive: -9230.14610250 0.594 5.349 * * Expt (J averaged). 0.495 5.473 * ************************************************************************ Options OrbitalEnergies EndOptions 59.00 5 * s-type functions, max 12 functions can be used 25 12 45930612.7 8598448.44 2075998.45 575022.132 177618.160 59841.4657 21675.9942 8333.65735 3362.45594 1413.10085 615.297422 273.930697 125.903890 59.9229241 29.0847945 14.3699569 7.00674645 3.35821993 1.55125993 0.61186856 0.24356801 0.09742720 0.03897088 0.01558835 0.00623534 0.00034696 -0.00012328 0.00005639 -0.00002663 0.00001066 -0.00000322 0.00000823 -0.00001248 0.00001653 -0.00001571 0.00001337 -0.00003493 0.00070918 -0.00025231 0.00011544 -0.00005452 0.00002183 -0.00000658 0.00001684 -0.00002551 0.00003379 -0.00003224 0.00002768 -0.00007219 0.00185922 -0.00066282 0.00030336 -0.00014326 0.00005736 -0.00001730 0.00004431 -0.00006718 0.00008907 -0.00008437 0.00007128 -0.00018658 0.00417180 -0.00149315 0.00068378 -0.00032301 0.00012931 -0.00003900 0.00009973 -0.00015092 0.00019973 -0.00019164 0.00016656 -0.00043325 0.00930558 -0.00335387 0.00153754 -0.00072625 0.00029083 -0.00008773 0.00022498 -0.00034167 0.00045366 -0.00042529 0.00035079 -0.00092330 0.02010112 -0.00732989 0.00336612 -0.00159154 0.00063714 -0.00019210 0.00049026 -0.00073993 0.00097690 -0.00095420 0.00086117 -0.00222309 0.04333537 -0.01614034 0.00743658 -0.00351503 0.00140831 -0.00042496 0.00109351 -0.00166770 0.00222310 -0.00202780 0.00156376 -0.00418039 0.09223160 -0.03564311 0.01651509 -0.00782899 0.00313443 -0.00094468 0.00240026 -0.00360178 0.00473163 -0.00480089 0.00466541 -0.01188140 0.18629970 -0.07740988 0.03628373 -0.01720139 0.00690084 -0.00208383 0.00539544 -0.00829232 0.01113395 -0.00966293 0.00647200 -0.01792731 0.31512602 -0.15062531 0.07224237 -0.03455780 0.01384950 -0.00417150 0.01050867 -0.01559150 0.02029374 -0.02218558 0.02440534 -0.06094869 0.34800426 -0.21432576 0.10756373 -0.05163283 0.02081920 -0.00630259 0.01666848 -0.02628252 0.03611599 -0.02632406 0.00715460 -0.02757816 0.15881983 -0.07114545 0.03481308 -0.01742347 0.00685789 -0.00201470 0.00371102 -0.00281722 0.00034621 -0.02309477 0.06284669 -0.13895752 0.00879262 0.42789505 -0.32059271 0.17142353 -0.06995002 0.02102354 -0.05031636 0.06935817 -0.08564766 0.14616937 -0.24749374 0.59019625 0.00333453 0.57906891 -0.62328146 0.35395359 -0.14926476 0.04570541 -0.12850928 0.21641521 -0.31627215 0.14709242 0.16863558 -0.25926741 -0.00250021 0.15640432 0.03832242 -0.02261037 0.01277502 -0.00485463 0.03668360 -0.10270561 0.19674640 0.18733479 -0.86715127 1.82485904 0.00167585 0.00603732 0.90145354 -0.97162630 0.46216304 -0.14123429 0.33569826 -0.45305708 0.62859412 -1.55119436 3.15659893 -8.03936817 -0.00106794 -0.00077469 0.35261120 -0.37271430 0.19515248 -0.06527079 0.26206373 -0.56229086 0.80546714 1.05626061 -4.88834261 14.27781358 0.00060607 0.00048155 0.00573194 1.04988791 -0.79058254 0.27046244 -1.07849925 2.30945958 -4.59087004 2.44042300 4.02566684 -14.78280651 -0.00028976 -0.00036997 0.00473830 0.47678510 -0.55730695 0.19061508 0.03039087 -1.21933234 5.99420961 -5.44370580 -1.64545396 10.38346326 0.00013177 0.00018074 -0.00177709 -0.00019048 0.92866229 -0.40264625 1.51650155 -2.10932086 -3.96820464 6.63856467 -0.39079117 -6.40854503 -0.00007350 -0.00010838 0.00093595 0.00921592 0.56046115 -0.52434564 -0.47789788 3.74614932 0.71634979 -7.12507446 1.93290340 4.74460736 0.00004249 0.00006160 -0.00053273 -0.00444659 -0.03990801 0.33380874 -1.42907612 -2.19871669 2.37925623 6.53467304 -3.44837739 -3.82761654 -0.00002344 -0.00003407 0.00028313 0.00264405 0.03770645 0.86732240 0.43827278 -0.48619222 -3.40244414 -4.48436169 4.77219482 3.15897243 0.00001095 0.00001601 -0.00013663 -0.00115797 -0.01214646 0.10969432 0.80632935 1.15580762 1.90875522 1.47760024 -4.97956824 -2.31897260 -0.00000316 -0.00000462 0.00003918 0.00033999 0.00387704 0.00222955 -0.06998679 -0.07909201 -0.11526557 0.29255472 2.72994272 1.02139434 6 -1548.9628 -253.3342 -56.3558 -11.9257 -1.7833 -0.1675 * p-type functions, max 11 functions can be used 22 11 3874286.95 573050.982 120213.601 31189.8659 9581.57756 3386.03768 1336.42201 573.487150 261.545097 124.488433 60.8649496 29.4359584 14.7004768 7.24802857 3.50824428 1.65430979 0.74257092 0.31537233 0.12614893 0.05045957 0.020183820 .00807353 0.00002545 -0.00001229 0.00000569 -0.00000208 0.00000088 -0.00000245 0.00000229 -0.00000375 0.00000400 -0.00000133 0.00000800 0.00009257 -0.00004477 0.00002073 -0.00000758 0.00000319 -0.00000892 0.00000832 -0.00001357 0.00001474 -0.00000508 0.00003016 0.00032663 -0.00015822 0.00007329 -0.00002680 0.00001129 -0.00003164 0.00002974 -0.00004887 0.00005063 -0.00001603 0.00009809 0.00114255 -0.00055546 0.00025754 -0.00009410 0.00003957 -0.00011049 0.00010230 -0.00016586 0.00018810 -0.00006949 0.00040325 0.00401169 -0.00195864 0.00090865 -0.00033244 0.00014025 -0.00039400 0.00037354 -0.00061869 0.00060784 -0.00017213 0.00109824 0.01379241 -0.00680456 0.00316555 -0.00115694 0.00048599 -0.00135424 0.00124334 -0.00200079 0.00238935 -0.00095008 0.00540132 0.04442570 -0.02227035 0.01038799 -0.00380611 0.00160759 -0.00452620 0.00432428 -0.00721232 0.00677749 -0.00171995 0.01149545 0.12377652 -0.06428922 0.03024836 -0.01107572 0.00464971 -0.01294143 0.01180510 -0.01890116 0.02361572 -0.00994844 0.05594374 0.26831367 -0.14637506 0.06955955 -0.02559755 0.01083616 -0.03063376 0.02966163 -0.05011505 0.04382453 -0.00887538 0.06611554 0.38609776 -0.22330105 0.10787254 -0.03963212 0.01657398 -0.04577397 0.04029048 -0.06231669 0.09476045 -0.04834307 0.25603203 0.28171782 -0.08902869 0.03126286 -0.01093711 0.00489471 -0.01525699 0.02018870 -0.04060805 -0.02746754 0.05140261 -0.23989330 0.06860425 0.36247597 -0.25001346 0.09952493 -0.04328557 0.12817592 -0.13916436 0.26119920 -0.13189095 -0.04564640 0.02402152 0.00049890 0.56793454 -0.44169016 0.17680317 -0.07419641 0.20771148 -0.17144822 0.25322131 -0.66730359 0.45622125 -2.27774886 0.00106538 0.19925098 0.11321879 -0.07439160 0.03133701 -0.09752620 0.06741511 -0.14423737 1.14754519 -1.00453484 6.13716247 -0.00066019 0.00891917 0.70505319 -0.40060438 0.19136439 -0.65361046 0.84949040 -1.79073477 0.55846682 0.98409010 -7.80947494 0.00027943 0.00181688 0.35379045 -0.18884415 0.06229291 0.06513274 -0.75045594 3.16371806 -3.09828572 -0.41436920 6.57426332 -0.00014477 -0.00077077 0.02114319 0.52402136 -0.32144920 1.40715009 -0.84876134 -2.09258192 4.38170195 -0.23953197 -4.39946270 0.00006693 0.00036623 0.00448644 0.59620582 -0.32264145 -0.85719487 1.83677730 -0.08264220 -4.31519327 0.78531287 2.71824749 -0.00003536 -0.00017580 -0.00155311 0.10441970 0.32118721 -0.77246074 -1.09919640 1.77026627 3.65241043 -1.38283714 -1.75723651 0.00001835 0.00009486 0.00087947 -0.00013023 0.73970025 0.58140009 -0.60516768 -2.23772465 -2.56202051 2.16917221 1.22713276 -0.00000872 -0.00004492 -0.00042778 0.00070640 0.11865928 0.31408866 1.15499186 1.35626032 1.07045270 -2.77105701 -0.81137909 0.00000276 0.00001423 0.00013601 -0.00014205 0.00984201 0.00424899 -0.04697398 -0.08803603 0.02635541 1.98814418 0.36656064 4 -226.8170 -47.7300 -9.0095 -0.9912 * d-type functions, max 8 functions can be used 15 8 3362.45594 1413.10085 615.297422 273.930697 125.903890 59.9229241 29.0847945 14.3699569 7.00674645 3.35821993 1.55125993 0.61186856 0.24356801 0.08175098 0.03270039 0.00036663 -0.00016926 0.00004676 -0.00007291 0.00007109 -0.00011099 0.00009805 -0.00016755 0.00124515 -0.00056626 0.00014686 -0.00018785 0.00006905 -0.00005902 0.00032558 0.00221426 0.00668597 -0.00310423 0.00085533 -0.00131904 0.00124510 -0.00192374 0.00177719 -0.00221959 0.02869277 -0.01327717 0.00352205 -0.00483455 0.00289610 -0.00374336 0.00759972 0.03062131 0.09870339 -0.04678918 0.01281669 -0.01921314 0.01668384 -0.02521088 0.02673423 -0.00023023 0.24387738 -0.11602335 0.03093393 -0.04276232 0.02644855 -0.03491587 0.06793459 0.25936023 0.39087217 -0.18165947 0.05023508 -0.07892702 0.07695447 -0.12033681 0.11631668 -0.11579942 0.33786911 -0.09046401 0.01829993 -0.01935233 -0.01254649 0.03454907 0.08274963 1.07508471 0.11135163 0.26869220 -0.08294386 0.09820989 -0.00631759 0.00043305 -0.33169953 -3.38483654 0.00676858 0.51732108 -0.18026273 0.35495464 -0.49436991 0.86722308 -0.81116762 4.10984719 0.00049408 0.32742637 -0.03086015 -0.05272988 0.43861494 -1.30769222 2.10653617 -2.74911831 -0.00029694 0.05251540 0.33143284 -0.92267101 0.58831896 0.39694918 -2.29777055 1.41683024 0.00012045 -0.00290666 0.52700253 0.23199108 -1.00695742 0.70602000 1.88027997 -0.75056578 -0.00004725 0.00152570 0.34066334 0.59603231 0.17239673 -1.40553418 -1.36108730 0.37020928 0.00001914 -0.00056097 0.00551071 0.10810672 0.74717976 1.14856474 0.72737865 -0.15376946 3 -35.4334 -4.6534 -0.1000 * f-type functions, max 7 functions can be used 11 7 124.488433 60.8649496 29.4359584 14.7004768 7.24802857 3.50824428 1.65430979 0.74257092 0.31537233 0.12614893 0.05045957 0.00314922 -0.00253177 0.00191557 -0.00041385 0.00091117 -0.00733582 0.01746076 0.01061535 -0.00898279 0.01019277 -0.00513587 0.01648876 -0.01373825 0.01317868 0.03957776 -0.03190847 0.02400945 -0.00513478 0.01084271 -0.08965027 0.22517695 0.10310920 -0.08681879 0.09350676 -0.04517951 0.14114454 -0.13945723 0.13735647 0.21890239 -0.17201866 0.13248476 -0.03290903 0.05970432 -0.47309102 1.05507482 0.31319851 -0.23513735 0.31320721 -0.18674370 0.56700068 0.07163298 -2.47992822 0.33820074 -0.12662095 -0.05722087 0.17471946 -1.02982714 1.35645866 2.44016592 0.25752680 0.32902945 -0.76723694 0.23407470 -0.02245109 -1.95749735 -1.73173188 0.13177956 0.44215744 0.16885305 -0.15117870 1.20679248 1.66831271 1.06928412 -0.00458906 0.35155096 0.55480183 -0.73082764 -1.30556992 -1.03653754 -0.54828078 0.02734621 0.03035645 0.21171268 1.22426428 0.57199378 0.36120304 0.18278624 1 -0.3469 * g-type functions, max 4 functions can be used 4 4 2.840405 1.136162 0.454465 0.181786 0.20750136 -0.49472113 0.91531469 -0.73327667 0.54975822 -0.37035411 -0.69658886 1.31330688 0.42278944 0.57116729 -0.21673697 -1.44825735 0.07942438 0.41548047 0.72616243 0.97829306 0 * h-type ANO's, max 2 functions can be used 2 2 1.363394 0.545358 0.70371057 -0.93259909 0.43437085 1.08456056 0 ************************************************************************ /Nd.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Nd Neodymium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f,5d,6p orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s with exponent 0.40x lowest exponent * * 3p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Nd(5Ig,f4s2) 0.000 CASPT2 1/4 no active 5d * * Nd(5Lu,f3d1s2) 0.000 CASPT2 1/4 * * Nd+(6Ig,f4s1) 0.000 CASPT2 1/4 no active 5d * * Nd(5Ig,f3s2) 0.010 CASPT2 1/4 no active 6p * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) No spin-orbit coupling is used here * * Contraction CASPT2(Nd,1G) 5Lu IP(6Ig) * * MB: 6s5p3d1f -9616.11552904 1.108 5.190 * * DZP:7s6p3d2f1g -9616.34773676 1.038 5.472 * * TZP:8s7p4d3f2g1h -9616.42696882 0.851 5.453 * * QZP:9s8p5d4f3g2h -9616.44728268 0.760 5.473 * * large:12s11p8d7f4g2h -9616.46771163 0.735 5.493 * * Primitive: -9616.47191973 0.931 5.459 * * Expt (J averaged). 0.845 5.510 * ************************************************************************ Options OrbitalEnergies EndOptions 60.00 5 * s-type functions, max 12 functions can be used 25 12 46423811.4 8793995.87 2140753.57 596157.962 184797.310 62395.6575 22629.0774 8704.47094 3511.77776 1475.14185 641.917417 285.711385 131.279210 62.4821754 30.3476501 15.0097769 7.32311142 3.51071425 1.61987456 0.63444357 0.25377742 0.10151097 0.04060439 0.01624175 0.00649670 0.00036636 -0.00013070 0.00006029 -0.00002779 0.00001115 -0.00000330 0.00000641 -0.00001336 0.00001146 -0.00001980 0.00001585 -0.00003729 0.00073475 -0.00026249 0.00012109 -0.00005582 0.00002240 -0.00000663 0.00001287 -0.00002682 0.00002298 -0.00003978 0.00003212 -0.00007555 0.00192140 -0.00068782 0.00031742 -0.00014631 0.00005872 -0.00001738 0.00003377 -0.00007041 0.00006042 -0.00010429 0.00008288 -0.00019510 0.00427903 -0.00153794 0.00071015 -0.00032744 0.00013139 -0.00003889 0.00007547 -0.00015713 0.00013455 -0.00023334 0.00019070 -0.00044826 0.00950043 -0.00343857 0.00158951 -0.00073284 0.00029415 -0.00008708 0.00016935 -0.00035355 0.00030392 -0.00052266 0.00040588 -0.00095663 0.02040064 -0.00747122 0.00345971 -0.00159667 0.00064067 -0.00018958 0.00036733 -0.00076333 0.00065169 -0.00113767 0.00096536 -0.00226650 0.04372477 -0.01635645 0.00759945 -0.00350626 0.00140804 -0.00041697 0.00081299 -0.00170265 0.00147051 -0.00250436 0.00182481 -0.00431334 0.09249901 -0.03590278 0.01677550 -0.00776262 0.00311487 -0.00092140 0.00177925 -0.00368152 0.00312312 -0.00553203 0.00506830 -0.01188576 0.18598002 -0.07758191 0.03667181 -0.01697208 0.00682418 -0.00202223 0.00396171 -0.00834612 0.00727018 -0.01216690 0.00780100 -0.01855342 0.31405178 -0.15050147 0.07278614 -0.03399233 0.01365080 -0.00403563 0.00774163 -0.01588433 0.01330688 -0.02429281 0.02552426 -0.05985451 0.34775327 -0.21395674 0.10824723 -0.05073991 0.02049951 -0.00608908 0.01212612 -0.02605716 0.02333759 -0.03686901 0.01261409 -0.03137818 0.16005612 -0.07153337 0.03512899 -0.01714092 0.00675145 -0.00194979 0.00297363 -0.00406643 0.00080188 -0.01143558 0.05723140 -0.13047762 0.00917877 0.42645629 -0.32284035 0.16896179 -0.06893022 0.02033752 -0.03750215 0.07301756 -0.05632600 0.12749779 -0.23766675 0.56377446 0.00330961 0.57953368 -0.62959559 0.35062981 -0.14767434 0.04433818 -0.09259888 0.20984981 -0.20125749 0.28287701 0.10121837 -0.18995583 -0.00249468 0.15706448 0.03965093 -0.02418251 0.01350184 -0.00491296 0.02293263 -0.08327643 0.11566567 -0.03251015 -0.77614201 1.74986588 0.00167580 0.00609185 0.91420985 -0.97219623 0.45782610 -0.13717823 0.25154537 -0.48914552 0.38629210 -1.18294439 2.96655063 -8.07254091 -0.00106617 -0.00077889 0.35485857 -0.35878058 0.18477737 -0.06043246 0.17707527 -0.49677120 0.57113943 -0.08394547 -4.04586281 14.47589728 0.00060283 0.00044854 -0.00566931 1.05337968 -0.77648505 0.25862681 -0.73577263 2.11734439 -2.68130904 4.51218636 2.05927236 -15.06053402 -0.00028643 -0.00039090 -0.00043793 0.47452088 -0.53931402 0.17881363 -0.04972397 -0.88804846 2.71535179 -7.16920191 0.99365058 10.61487834 0.00013035 0.00018148 -0.00190908 -0.00305699 0.90089068 -0.37326388 1.03732797 -2.21705380 -0.23879048 6.71665460 -3.36076396 -6.63488022 -0.00007349 -0.00011008 0.00070519 0.00693358 0.56926121 -0.50063250 0.01236560 2.94285043 -2.60908233 -4.91570499 5.28429020 4.96286829 0.00004239 0.00006245 -0.00046828 -0.00418444 -0.03453874 0.25997876 -1.22288798 -0.69936614 3.93801892 2.12630254 -6.68569865 -3.89611462 -0.00002337 -0.00003420 0.00023657 0.00235405 0.03817730 0.85842916 -0.22738019 -1.18728538 -2.45579788 0.53378578 6.94705598 2.97595079 0.00001091 0.00001622 -0.00011969 -0.00107124 -0.01086352 0.15280779 0.99528617 0.68497694 -0.33178309 -1.88297745 -5.40697730 -1.90492888 -0.00000315 -0.00000467 0.00003367 0.00031717 0.00375625 0.02113332 0.17427336 0.36318426 1.13313776 1.21199037 2.27691476 0.71210201 6 -1607.2607 -264.1989 -59.0565 -12.4952 -1.8514 -0.1737 * p-type functions, max 11 functions can be used 22 11 4275119.49 635349.261 133347.642 34508.6695 10547.5564 3705.31500 1454.48350 621.173957 282.059831 133.641942 65.0608992 31.3890844 15.6316425 7.70588891 3.71239929 1.74107942 0.77891246 0.31156498 0.12462599 0.04985040 0.01994016 0.00797606 0.00002534 -0.00001229 0.00000571 -0.00000205 0.00000082 -0.00000181 0.00000219 -0.00000412 0.00000422 -0.00000179 0.00000782 0.00009106 -0.00004421 0.00002056 -0.00000738 0.00000294 -0.00000650 0.00000787 -0.00001473 0.00001534 -0.00000663 0.00002903 0.00031790 -0.00015462 0.00007191 -0.00002583 0.00001030 -0.00002280 0.00002774 -0.00005233 0.00005253 -0.00002163 0.00009433 0.00109978 -0.00053681 0.00024990 -0.00008980 0.00003576 -0.00007889 0.00009518 -0.00017657 0.00019039 -0.00008582 0.00037745 0.00382723 -0.00187610 0.00087373 -0.00031398 0.00012530 -0.00027785 0.00033977 -0.00064770 0.00062278 -0.00024108 0.00104348 0.01308720 -0.00648050 0.00302711 -0.00108859 0.00043324 -0.00095399 0.00114533 -0.00210395 0.00236869 -0.00111989 0.00496408 0.04216739 -0.02120773 0.00992877 -0.00357143 0.00142649 -0.00316940 0.00389388 -0.00749186 0.00694223 -0.00253232 0.01089927 0.11847700 -0.06167184 0.02913033 -0.01049916 0.00417718 -0.00918858 0.01099282 -0.02006095 0.02344665 -0.01150933 0.05154970 0.26128253 -0.14276554 0.06806625 -0.02457157 0.00982985 -0.02191674 0.02713875 -0.05305082 0.04652015 -0.01531874 0.06551621 0.38619620 -0.22402960 0.10871781 -0.03939770 0.01564295 -0.03420025 0.04018225 -0.07061275 0.09639890 -0.05392441 0.24427088 0.29175933 -0.10161187 0.03824010 -0.01301077 0.00535775 -0.01283885 0.01873082 -0.04586272 -0.01286813 0.03797548 -0.20276450 0.07400408 0.35009810 -0.24291620 0.09429216 -0.03860302 0.09023234 -0.12106657 0.27204614 -0.15357960 -0.00616083 0.01110769 0.00073737 0.57482881 -0.44914935 0.17854204 -0.07114535 0.15508174 -0.17563318 0.29784184 -0.66986217 0.47227637 -2.28127944 0.00113178 0.20714654 0.10129541 -0.07127970 0.02915215 -0.07050142 0.08072010 -0.20183709 1.10856072 -0.93960780 6.06725915 -0.00068922 0.01028842 0.70707214 -0.38605817 0.16796609 -0.41986720 0.62176383 -1.67996398 0.66392156 0.51456318 -7.66236858 0.00028539 0.00178203 0.35920651 -0.20377493 0.08305243 -0.10785918 -0.19057636 2.69689910 -3.07389680 0.49614195 6.39135863 -0.00014173 -0.00064950 0.02186540 0.53536534 -0.32348920 1.08998714 -1.27438779 -1.19441320 3.90696205 -1.29323671 -4.09281613 0.00006391 0.00030402 0.00419905 0.61233541 -0.30837668 -0.40642839 1.50145423 -0.96999106 -3.54513447 1.87954676 2.45290251 -0.00003550 -0.00015530 -0.00166409 0.07737472 0.33475912 -0.80365694 -0.13069418 2.15434136 2.71181936 -2.56739896 -1.64551798 0.00001886 0.00008559 0.00093012 0.01013092 0.66639710 0.17968327 -1.20314354 -1.85794855 -1.26981467 3.23618729 1.09886664 -0.00000902 -0.00004079 -0.00045571 -0.00436750 0.16936329 0.54460585 0.86415275 0.60127965 -0.19578743 -3.28679975 -0.64349446 0.00000286 0.00001296 0.00014556 0.00153838 0.05060322 0.19282201 0.29456548 0.22062520 0.59237671 1.87230138 0.24233297 4 -236.3657 -50.0327 -9.4298 -1.0202 * d-type functions, max 8 functions can be used 15 8 3511.77776 1475.14185 641.917417 285.711385 131.279210 62.4821754 30.3476501 15.0097769 7.32311142 3.51071425 1.61987456 0.63444357 0.25076317 0.08337747 0.03335099 0.00037876 -0.00015309 0.00005297 -0.00006934 0.00007276 -0.00008936 0.00012068 -0.00002853 0.00127837 -0.00050824 0.00016370 -0.00017941 0.00008970 -0.00010098 0.00045064 -0.00179125 0.00685058 -0.00278656 0.00096065 -0.00124574 0.00127346 -0.00156027 0.00219829 -0.00104358 0.02937274 -0.01190433 0.00392667 -0.00458428 0.00324706 -0.00383812 0.01014737 -0.02919094 0.10123103 -0.04213654 0.01437997 -0.01818001 0.01735256 -0.02113533 0.03388263 -0.03699001 0.25030499 -0.10460765 0.03458385 -0.04064687 0.02956056 -0.03514213 0.09046611 -0.25377013 0.40046697 -0.16306979 0.05654112 -0.07458209 0.07814330 -0.09648528 0.13539364 -0.03421445 0.34074455 -0.07145031 0.01944264 -0.01772067 -0.00856126 0.01059127 0.10116068 -0.63230205 0.09594640 0.27883220 -0.09312351 0.09634184 -0.03622357 0.04867258 -0.50316699 2.88760774 -0.01936862 0.51576350 -0.20550177 0.33414142 -0.48203453 0.62426048 -0.65791320 -3.86419013 -0.01578714 0.32409213 -0.02443580 -0.06956814 0.53562717 -0.82873382 2.07457911 2.74340001 -0.00291012 0.05222802 0.41125239 -0.85553251 0.35150504 -0.19005627 -2.24627273 -1.47363975 0.00026588 -0.00292108 0.50345172 0.22072354 -0.74212750 1.16402768 1.69594092 0.78578684 -0.00012486 0.00156413 0.27550665 0.69474750 -0.08355930 -1.62798157 -1.00942850 -0.37222581 0.00004755 -0.00057432 0.02558123 0.04233717 0.91401955 1.18708783 0.40241242 0.14223000 2 -37.3207 -4.9161 * f-type functions, max 7 functions can be used 11 7 133.641942 65.0608992 31.3890844 15.6316425 7.70588891 3.71239929 1.74107942 0.77891246 0.32737967 0.13095187 0.05238075 0.00308432 -0.00271706 0.00220267 -0.00003724 0.00258437 -0.00909020 0.01442476 0.01060267 -0.00965408 0.01120050 -0.00074428 0.01783390 -0.01553781 0.03502500 0.04013250 -0.03552332 0.02900896 -0.00058397 0.03383753 -0.11659698 0.19138185 0.10500651 -0.09548874 0.10537920 -0.00676998 0.16104490 -0.16148708 0.31998804 0.22300929 -0.19150875 0.15901557 -0.00486082 0.17333973 -0.56340684 0.57786442 0.31948567 -0.24332584 0.31281804 -0.02544226 0.41323774 0.52679338 -2.08704501 0.33824990 -0.09311464 -0.16284176 0.03292041 -1.08003733 0.79139331 2.40792584 0.25295787 0.36003013 -0.71313785 -0.05238476 0.18547206 -1.65342787 -1.87541844 0.12454814 0.44293816 0.20550623 0.19911882 1.00715873 1.60879980 1.21542811 -0.00963779 0.34276698 0.77426969 -0.75117325 -1.09460298 -1.04692727 -0.64441537 0.02681389 -0.05874619 -0.15837607 1.32043654 0.32958841 0.32587664 0.20712998 1 -.4252 * g-type functions, max 4 functions can be used 4 4 3.244517 1.297807 0.519122 0.207649 0.25656739 -0.67482025 0.80787327 -0.69959456 0.50498705 -0.18568319 -0.78549983 1.32018941 0.43782374 0.56659623 -0.10078586 -1.45826055 0.07918903 0.30156598 0.77700862 0.98099311 0 * h-type ANO's, max 2 functions can be used 2 2 1.557368 0.622946 0.67638978 -0.95259793 0.46561804 1.07151565 0 ************************************************************************ /Pm.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Pm Promethium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f,6p orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s remove 3 add 5, scale factor 0.4 * * 3p remove 2 add 5, scale factor 0.4 * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents optimized CASPT2 * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Pm(6Hu,f5s2) 0.000 CASPT2 1/4 * * Pm(6Fu,f5s2) 0.000 CASPT2 1/4 * * Pm+(7Hu,f5s1) 0.000 CASPT2 1/4 * * Pm(6Hu,f5s2) 0.010 CASPT2 1/4 no active 6p * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) No spin-orbit coupling is used here * * Contraction CASPT2(Pm,6Hu) 6Fu IP(7Hu) * * MB: 6s5p3d1f -10012.33549615 0.649 5.260 * * DZP:7s6p3d2f1g -10012.57957042 0.586 5.426 * * TZP:8s7p4d3f2g1h -10012.66939041 0.529 5.428 * * QZP:9s8p5d4f3g2h -10012.69258321 0.547 5.408 * * large:12s11p8d7f4g2h -10012.71540680 0.555 5.428 * * Primitive: -10012.7168617995 0.570 5.487 * * Expt (J averaged). 0.517 5.522 * ************************************************************************ Options OrbitalEnergies EndOptions 61.00 5 * s-type functions, max 12 functions can be used 25 12 47141420.5 9019630.25 2210953.17 618449.153 192254.419 65021.1229 23600.5179 9079.69850 3661.89574 1537.13015 668.352188 297.323783 136.548154 64.9781522 31.5757304 15.6307482 7.62728486 3.65581644 1.68413656 0.65458569 0.26183428 0.10473371 0.04189348 0.01675739 0.00670295 0.00038558 -0.00013813 0.00006357 -0.00003023 0.00001176 -0.00000340 0.00000790 -0.00001481 0.00001182 -0.00002197 0.00001924 -0.00003794 0.00076039 -0.00027277 0.00012557 -0.00005971 0.00002323 -0.00000671 0.00001560 -0.00002923 0.00002332 -0.00004342 0.00003837 -0.00007548 0.00198402 -0.00071319 0.00032842 -0.00015618 0.00006075 -0.00001756 0.00004083 -0.00007656 0.00006112 -0.00011345 0.00009866 -0.00019507 0.00438821 -0.00158380 0.00072977 -0.00034714 0.00013501 -0.00003903 0.00009061 -0.00016972 0.00013535 -0.00025263 0.00022591 -0.00044274 0.00970082 -0.00352602 0.00162648 -0.00077364 0.00030098 -0.00008703 0.00020257 -0.00038013 0.00030375 -0.00056135 0.00047716 -0.00095046 0.02071600 -0.00761961 0.00352098 -0.00167635 0.00065198 -0.00018844 0.00043669 -0.00081675 0.00065037 -0.00122338 0.00113524 -0.00220119 0.04415715 -0.01659089 0.00769243 -0.00366166 0.00142527 -0.00041224 0.00096248 -0.00181032 0.00145015 -0.00264894 0.00211229 -0.00429488 0.09287526 -0.03620833 0.01688318 -0.00805927 0.00313477 -0.00090572 0.00209039 -0.00389772 0.00309402 -0.00592015 0.00592683 -0.01126621 0.18588574 -0.07785981 0.03672846 -0.01753707 0.00683526 -0.00197826 0.00464556 -0.00877607 0.00706263 -0.01262770 0.00882619 -0.01877352 0.31325110 -0.15055117 0.07264999 -0.03499514 0.01362551 -0.00393457 0.00900898 -0.01669726 0.01317543 -0.02610818 0.02990558 -0.05513763 0.34742150 -0.21365049 0.10782661 -0.05213636 0.02042449 -0.00592478 0.01419221 -0.02720853 0.02223309 -0.03695911 0.01288075 -0.03729207 0.16084469 -0.07116092 0.03461551 -0.01737126 0.00663402 -0.00187221 0.00320588 -0.00437772 0.00214267 -0.01662596 0.07009872 -0.10496425 0.00943747 0.42646568 -0.32258028 0.17395039 -0.06898332 0.01988279 -0.04344510 0.07767293 -0.05927836 0.14747129 -0.28699342 0.48814257 0.00329172 0.57938084 -0.62795639 0.36044040 -0.14779326 0.04331936 -0.10992383 0.21960941 -0.18736209 0.26578453 0.14480639 -0.03564647 -0.00249228 0.15662520 0.04406380 -0.02921065 0.01552489 -0.00536337 0.03149499 -0.08613885 0.09046259 0.04670043 -0.97397628 1.35889054 0.00167577 0.00606314 0.90577698 -0.99216176 0.45916047 -0.13432992 0.29441148 -0.53949237 0.44895504 -1.47823553 3.75317599 -7.31373604 -0.00106328 -0.00082926 0.34681777 -0.34626068 0.17402653 -0.05548487 0.20447481 -0.46387619 0.40000698 0.42701323 -5.61287431 13.60417474 0.00059870 0.00049020 0.00585957 1.05499954 -0.77197122 0.24987897 -0.91651814 2.24478191 -2.43016806 4.02224724 4.01239651 -14.50500640 -0.00028207 -0.00039157 0.00464544 0.46561278 -0.52082769 0.16781859 0.10142466 -1.16713807 2.56951643 -6.92487688 -0.66939689 10.49847658 0.00012789 0.00019212 -0.00169792 -0.00165411 0.88486532 -0.35053252 1.06726648 -1.95625699 -0.31617787 6.76938457 -2.19747025 -6.89099280 -0.00007286 -0.00010665 0.00085199 0.00742625 0.56919668 -0.48381736 -0.08034642 2.89488529 -2.38859979 -5.12883767 4.50092949 5.51432898 0.00004211 0.00006330 -0.00050244 -0.00404977 -0.03289949 0.20230527 -1.17736607 -0.84863413 3.70498571 2.35925982 -6.22714331 -4.61497307 -0.00002324 -0.00003490 0.00025265 0.00240334 0.04145034 0.86335828 -0.26532947 -1.10844496 -2.26257069 0.26380029 6.67109161 3.70504822 0.00001085 0.00001646 -0.00013122 -0.00104286 -0.00908672 0.18652945 1.06032719 0.72294219 -0.49632870 -1.61124089 -5.23552166 -2.45364179 -0.00000313 -0.00000474 0.00003646 0.00031044 0.00382062 0.01662628 0.09112521 0.34842743 1.23941459 1.07737640 2.21229507 0.93847494 6 -1666.7864 -275.3081 -61.7997 -13.0603 -1.9085 -0.1761 * p-type functions, max 11 functions can be used 22 11 4693265.48 700774.512 147169.319 37999.4065 11559.9513 4037.78936 1576.53108 670.138184 303.008023 142.954762 69.3214227 33.3795133 16.5777000 8.16464784 3.91817683 1.82805156 0.81432640 0.32573056 0.13029222 0.05211689 0.02084675 0.00833870 0.00002532 -0.00001258 0.00000525 -0.00000183 0.00000085 -0.00000242 0.00000208 -0.00000377 0.00000430 -0.00000196 0.00000779 0.00008993 -0.00004474 0.00001869 -0.00000653 0.00000301 -0.00000861 0.00000737 -0.00001335 0.00001546 -0.00000728 0.00002850 0.00031088 -0.00015493 0.00006472 -0.00002260 0.00001044 -0.00002990 0.00002570 -0.00004681 0.00005214 -0.00002286 0.00009230 0.00106425 -0.00053224 0.00022259 -0.00007775 0.00003586 -0.00010234 0.00008730 -0.00015734 0.00018887 -0.00009435 0.00036111 0.00367188 -0.00184431 0.00077154 -0.00026949 0.00012461 -0.00035775 0.00030886 -0.00056631 0.00060211 -0.00023958 0.00100890 0.01248851 -0.00633487 0.00265914 -0.00092922 0.00042811 -0.00121928 0.00103555 -0.00185451 0.00233153 -0.00124841 0.00466678 0.04022863 -0.02072080 0.00871606 -0.00304585 0.00140990 -0.00405695 0.00351755 -0.00648965 0.00661853 -0.00238325 0.01051954 0.11384555 -0.06064000 0.02575885 -0.00901162 0.00414948 -0.01180247 0.00999154 -0.01781831 0.02330446 -0.01317013 0.04854971 0.25490016 -0.14247628 0.06110068 -0.02138999 0.00991924 -0.02865384 0.02501575 -0.04663681 0.04483278 -0.01359406 0.06580375 0.38582814 -0.22923975 0.10031054 -0.03519460 0.01615999 -0.04566100 0.03807408 -0.06643151 0.10093215 -0.06695184 0.23311382 0.30068639 -0.11467131 0.03979798 -0.01357258 0.00651437 -0.02016948 0.01995922 -0.04256568 -0.01455169 0.05966216 -0.16405454 0.07919083 0.34916374 -0.22364409 0.08174367 -0.03880179 0.11747096 -0.10983476 0.22551712 -0.12403449 -0.05308242 -0.02236272 0.00112967 0.60154794 -0.43479670 0.16163262 -0.07450089 0.21353676 -0.17625267 0.31476223 -0.75299631 0.66054081 -2.23342089 0.00115142 0.20992147 0.10340813 -0.06142498 0.02798316 -0.08673124 0.07036397 -0.18139983 1.20004184 -1.45702345 5.90150969 -0.00091358 -0.02153885 0.72288348 -0.35118759 0.18017571 -0.63817727 0.68381495 -1.63786041 0.62498882 1.45587959 -7.38238942 0.00019284 -0.01503032 0.37115701 -0.18843186 0.06539842 0.08385555 -0.47195910 2.67509315 -3.13798030 -0.69861339 6.15850493 -0.00015850 -0.00191110 0.00173468 0.51518527 -0.31904106 1.23063125 -0.84835089 -1.30565972 4.10577082 -0.17933236 -4.02403218 0.00006083 -0.00023582 -0.01980257 0.61816527 -0.27342620 -0.68178562 1.35441706 -0.86552773 -3.85416667 0.98192056 2.53257497 -0.00003781 -0.00011822 -0.00526958 0.08969547 0.26387998 -0.69227321 -0.34936562 2.17192091 3.09706555 -1.90246642 -1.84483960 0.00001961 0.00003359 0.00066574 0.00853707 0.68099287 0.30930860 -1.04758199 -1.91689305 -1.73011446 2.88373896 1.41617538 -0.00000937 -0.00001547 -0.00034601 -0.00343488 0.20369535 0.38940906 0.85395446 0.62541452 0.30750912 -3.20356505 -1.00524556 0.00000297 0.00000488 0.00010709 0.00124867 0.04363643 0.14495713 0.36251018 0.23956755 0.27650348 1.89460903 0.45977628 4 -246.0964 -52.3720 -9.8563 -1.0454 * d-type functions, max 8 functions can be used 15 8 3661.89574 1537.13015 668.352188 297.323783 136.548154 64.9781522 31.5757304 15.6307482 7.62728486 3.65581644 1.68413656 0.65458569 0.25689546 0.08469506 0.03387802 0.00037512 -0.00017520 0.00007176 -0.00005871 0.00006979 -0.00010735 0.00007963 -0.00009317 0.00125982 -0.00057958 0.00021119 -0.00011880 0.00007704 -0.00011577 0.00046025 0.00197641 0.00673402 -0.00316385 0.00128936 -0.00103755 0.00121229 -0.00186142 0.00148327 -0.00103621 0.02885471 -0.01351097 0.00512771 -0.00333927 0.00295105 -0.00449246 0.00920729 0.02879509 0.09949243 -0.04774690 0.01918610 -0.01474705 0.01640974 -0.02520208 0.02477469 0.01216456 0.24597488 -0.11846965 0.04528572 -0.02985475 0.02691776 -0.04112391 0.08092262 0.24311169 0.39278292 -0.18466871 0.07606494 -0.06258474 0.07461520 -0.11545840 0.09498634 -0.06364328 0.33505322 -0.08602595 0.02225896 -0.00459899 -0.01156187 0.01454507 0.14271460 0.93680269 0.10804847 0.27972284 -0.11852269 0.05484371 -0.01544661 0.05763415 -0.50110572 -3.22022555 0.00665153 0.51528058 -0.29187506 0.32747515 -0.48408472 0.80804536 -0.54625273 4.03150122 0.00077339 0.32026167 -0.00496580 -0.18110978 0.48976728 -1.27652858 1.87519167 -2.75170458 -0.00023163 0.05137917 0.66879347 -0.65596250 0.44058076 0.38339316 -2.17969566 1.44952757 0.00011340 -0.00299034 0.39239722 0.42756837 -0.85003211 0.70294720 1.83261701 -0.78745106 -0.00004576 0.00156004 0.07649804 0.67053130 0.07271705 -1.40395695 -1.30881803 0.39268006 0.00001789 -0.00059440 -0.02879618 0.08157436 0.82924268 1.10827125 0.68402117 -0.16496541 2 -39.2322 -5.1702 * f-type functions, max 7 functions can be used 11 7 142.954762 69.3214227 33.3795133 16.5777000 8.16464784 3.91817683 1.82805156 0.81432640 0.33933311 0.13573324 0.05429330 0.00300691 -0.00286512 0.00240654 -0.00073345 0.00341997 -0.00901692 0.01220354 0.01052454 -0.01032581 0.01183483 -0.00458231 0.01772863 -0.01122945 0.02183833 0.04033979 -0.03861515 0.03270729 -0.01009459 0.04619310 -0.11934182 0.17072794 0.10621031 -0.10418388 0.11442808 -0.04337010 0.17364354 -0.14263453 0.25253573 0.22529914 -0.20691406 0.16985345 -0.05191260 0.22639453 -0.57567024 0.67749157 0.32238559 -0.25007681 0.28876186 -0.11566358 0.30701786 0.70863622 -2.15588184 0.33696463 -0.06722478 -0.22154137 0.14422327 -1.17696080 0.46912439 2.47417860 0.25160399 0.37659331 -0.66347130 0.14844381 0.52250838 -1.47076315 -1.95329924 0.12264721 0.43925236 0.32324264 -0.03446205 0.72164372 1.65449691 1.31345689 -0.00406388 0.30049943 0.51249397 -0.75111056 -1.04048014 -1.19703976 -0.73976117 0.01611788 -0.03376965 0.17994172 1.26503117 0.40147211 0.41360636 0.25032731 1 -0.4530 * g-type functions, max 4 functions can be used 4 4 3.713287 1.485315 0.5941260 0.2376504 0.26424784 -0.68344341 0.77646980 -0.72351531 0.48714761 -0.19468485 -0.77441954 1.33209057 0.44797924 0.59078094 -0.11698662 -1.44430334 0.08753068 0.26498099 0.79892832 0.97321028 0 * h-type ANO's, max 2 functions can be used 2 2 1.7823780 0.7129512 0.65941649 -0.96442652 0.48451737 1.06310467 0 ************************************************************************ /Sm.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Sm Samarium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f,5d orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s with exponent 0.40x lowest exponent * * 3p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * 2h functions added with exp 1.2*g * * * * Contraction: State Field Method Weight * * Sm(7F,f6s2) 0.000 CASPT2 1/4 * * Sm(9H,f6d1s1) 0.000 CASPT2 1/4 * * Sm+(8F,f6s1) 0.000 CASPT2 1/4 * * Sm(7F,f6s2) 0.005 CASPT2 1/4 * * * * Contraction range: 6s5p3d1f - 12s11p8d7f4g2h * * Results(eV) * * Contraction CASPT2(Sm,7F) 9H IP * * MB: 6s5p3d1f -10418.51190802 2.131 5.270 * * DZP:7s6p3d2f1g -10418.89206988 1.294 5.461 * * TZP:8s7p4d3f2g1h -10418.99078134 0.822 5.474 * * QZP:9s8p5d4f3g2h -10419.02430024 0.869 5.508 * * large:12s11p8d7f4g2h -10419.04670969 0.883 5.513 * * Primitive: -10419.04848288 0.912 5.535 * * Expt (J averaged). 1.354 5.644 * ************************************************************************ Options OrbitalEnergies EndOptions 62.00 5 * s-type ANO's, max 12 functions can be used 25 12 47004000.9 9115615.20 2256227.10 635273.414 198388.802 67300.8138 24475.6946 9426.42464 3802.91683 1595.95902 693.599700 308.437310 141.630612 67.3983911 32.7737247 16.2400278 7.92574534 3.79797559 1.74692538 0.67393915 0.26257271 0.08581669 0.03077003 0.01230801 0.00492320 0.00041058 -0.00014769 0.00006818 -0.00003251 0.00001274 -0.00000365 0.00000993 -0.00001665 0.00002338 -0.00001584 0.00000703 -0.00004242 0.00079216 -0.00028535 0.00013176 -0.00006283 0.00002462 -0.00000705 0.00001919 -0.00003214 0.00004519 -0.00003082 0.00001372 -0.00008264 0.00206243 -0.00074448 0.00034387 -0.00016397 0.00006425 -0.00001839 0.00005012 -0.00008404 0.00011798 -0.00007952 0.00003525 -0.00021273 0.00452265 -0.00163925 0.00075761 -0.00036137 0.00014159 -0.00004052 0.00011028 -0.00018460 0.00025983 -0.00017876 0.00007978 -0.00048015 0.00994947 -0.00363198 0.00168049 -0.00080155 0.00031415 -0.00008994 0.00024537 -0.00041196 0.00057724 -0.00038271 0.00016875 -0.00102052 0.02111441 -0.00780048 0.00361564 -0.00172617 0.00067634 -0.00019349 0.00052570 -0.00087799 0.00124025 -0.00087691 0.00039492 -0.00236933 0.04474118 -0.01688661 0.00785402 -0.00374917 0.00147016 -0.00042112 0.00115215 -0.00194141 0.00270638 -0.00171497 0.00074409 -0.00452747 0.09351765 -0.03662762 0.01713241 -0.00820076 0.00321350 -0.00091878 0.00248674 -0.00413263 0.00588601 -0.00440910 0.00202371 -0.01206785 0.18620476 -0.07834234 0.03707506 -0.01775422 0.00697136 -0.00199893 0.00549903 -0.00932984 0.01288403 -0.00746128 0.00312448 -0.01927085 0.31277510 -0.15085476 0.07302511 -0.03527263 0.01383566 -0.00395151 0.01061489 -0.01746501 0.02532307 -0.02113183 0.01002597 -0.05921610 0.34671225 -0.21329822 0.10796685 -0.05236496 0.02066762 -0.00594716 0.01667415 -0.02895020 0.03872999 -0.01518496 0.00509316 -0.03445738 0.16085818 -0.06963872 0.03362321 -0.01686844 0.00647868 -0.00177683 0.00356135 -0.00321840 0.01040452 -0.03859202 0.02192131 -0.12167978 0.00952653 0.42791272 -0.32554508 0.17617485 -0.07040389 0.02000996 -0.05146403 0.07953808 -0.13143013 0.17813730 -0.09447199 0.54401564 0.00327802 0.57826988 -0.62975950 0.36342802 -0.15023978 0.04383202 -0.12992894 0.23963862 -0.30354487 -0.01023412 0.03399376 -0.12726217 -0.00248658 0.15527664 0.05153376 -0.03608984 0.01881322 -0.00679495 0.03975430 -0.11210062 0.05439991 0.49680116 -0.29943038 1.62573181 0.00166757 0.00599612 0.90827310 -1.00355038 0.46852345 -0.13483779 0.35168583 -0.54807612 1.22733248 -2.17486769 1.33203360 -7.90270672 -0.00104849 -0.00087570 0.34138600 -0.32826676 0.16589456 -0.05494641 0.22743283 -0.53103195 0.00572508 2.67115759 -2.29010986 14.19697104 0.00058069 0.00051595 0.00557054 1.06351694 -0.79028156 0.25894890 -1.09691013 2.58701210 -4.36244546 -0.51194836 2.19956782 -14.50309253 -0.00026432 -0.00037025 0.00419257 0.45115551 -0.50439128 0.15599719 0.17106181 -1.71478446 6.66323449 -2.06527268 -1.31008718 9.73377404 0.00010928 0.00016465 -0.00138380 -0.00022697 0.92546697 -0.36660277 1.32992873 -1.57195382 -5.51060508 3.55145007 0.49143489 -5.39922366 -0.00005102 -0.00007947 0.00060340 0.00611632 0.52976844 -0.49082103 -0.49648668 3.18874788 3.00566520 -4.13198184 0.05548115 3.21674796 0.00002449 0.00003797 -0.00029680 -0.00239695 -0.02251992 0.50836306 -1.49755095 -2.41953500 -0.34160374 4.72522773 -0.79718202 -2.17423171 -0.00001520 -0.00002383 0.00014943 0.00179348 0.02707226 0.80267007 1.01479237 0.58598342 -1.36379298 -5.31432050 2.27755791 2.01562697 0.00000824 0.00001290 -0.00009328 -0.00087562 -0.01180744 -0.04631422 0.35083789 0.52855380 1.40767481 3.63226162 -3.75344715 -1.60353421 -0.00000250 -0.00000392 0.00002791 0.00026935 0.00370839 0.02799309 -0.02422226 -0.04258963 -0.26681482 -0.76926388 2.64435925 0.67101800 6 -1727.5680 -286.6752 -64.5888 -13.6200 -1.9615 -0.1784 * p-type functions 22 11 5107139.49 767489.123 161457.467 41634.0623 12616.6164 4384.32395 1703.34971 720.854570 324.647006 152.559697 73.7177969 35.4457721 17.5615749 8.64081165 4.13625958 1.92288810 0.85304463 0.35281605 0.12922538 0.05169015 0.02067606 0.00827042 0.00002544 -0.00001244 0.00000582 -0.00000206 0.00000118 -0.00000282 0.00000317 -0.00000389 0.00000358 -0.00000746 0.00000316 0.00008926 -0.00004369 0.00002046 -0.00000722 0.00000415 -0.00000991 0.00001109 -0.00001368 0.00001286 -0.00002692 0.00001127 0.00030558 -0.00014981 0.00007018 -0.00002478 0.00001427 -0.00003409 0.00003844 -0.00004694 0.00004198 -0.00008653 0.00003746 0.00103515 -0.00050923 0.00023882 -0.00008428 0.00004846 -0.00011545 0.00012817 -0.00015977 0.00015714 -0.00033382 0.00013589 0.00354043 -0.00174935 0.00082058 -0.00028986 0.00016708 -0.00040005 0.00045561 -0.00054937 0.00046095 -0.00092857 0.00042006 0.01197214 -0.00597184 0.00281031 -0.00099211 0.00056999 -0.00135538 0.00148992 -0.00188375 0.00196225 -0.00425376 0.00167728 0.03852553 -0.01950815 0.00919640 -0.00325274 0.00187697 -0.00450362 0.00517727 -0.00617473 0.00487098 -0.00959108 0.00454373 0.10967970 -0.05736424 0.02728944 -0.00965175 0.00554376 -0.01316817 0.01437092 -0.01841033 0.02008790 -0.04440972 0.01713862 0.24892627 -0.13653464 0.06550626 -0.02326129 0.01345053 -0.03238655 0.03776742 -0.04446005 0.03209834 -0.06134762 0.03128946 0.38505512 -0.22450196 0.10980393 -0.03900333 0.02236138 -0.05283514 0.05585947 -0.07511198 0.09578393 -0.21948000 0.07834760 0.30889325 -0.12300584 0.05027806 -0.01739106 0.01028668 -0.02607267 0.03782122 -0.03002482 -0.03907875 0.14240436 -0.02519350 0.08426169 0.32696925 -0.22993537 0.08831566 -0.05268541 0.13254211 -0.17782772 0.19042749 -0.02750824 0.01479544 -0.10598658 0.00134334 0.58691092 -0.46230979 0.17936668 -0.10490196 0.25284582 -0.26362340 0.44876989 -0.82161585 2.13329935 -0.70314509 0.00122322 0.22176699 0.08029640 -0.05817579 0.03790715 -0.10236936 0.11512122 -0.49667407 1.46360870 -5.53103917 2.13283313 -0.00073278 0.01186406 0.71282994 -0.38693726 0.26300775 -0.76664255 1.28142769 -1.37676012 -0.28699112 6.81240933 -2.84376351 0.00030730 0.00167528 0.36748982 -0.19212788 0.05807696 0.20158725 -1.72219184 3.19482605 -1.76501173 -5.57735722 2.58068660 -0.00015582 -0.00061190 0.02071390 0.49505370 -0.47695495 1.41504417 0.15795252 -3.02957497 3.03570157 3.53962843 -1.95662837 0.00006610 0.00029627 0.00425882 0.61414014 -0.18898862 -1.10557654 1.45996755 1.53464064 -3.27376587 -1.90987277 1.48979568 -0.00003487 -0.00013019 -0.00164890 0.12080922 0.39750955 -0.53923245 -1.72601775 0.16131755 3.35380608 0.94218516 -1.57469839 0.00001967 0.00007825 0.00099936 -0.00997726 0.63031392 0.75335125 0.47656406 -1.44870371 -3.08835060 -0.19950638 2.15859728 -0.00000960 -0.00003803 -0.00049308 0.00523390 0.11426875 0.11178147 0.53502801 1.37268608 1.72650625 -0.54949451 -2.63449619 0.00000306 0.00001216 0.00015844 -0.00154833 0.00112904 0.01499113 -0.00636416 -0.13648838 -0.17912986 0.67275118 1.88629206 4 -256.0209 -54.7554 -10.2960 -1.0785 * d-type functions 15 8 3802.91683 1595.95902 693.599700 308.437310 141.630612 67.3983911 32.7737247 16.2400278 7.92574534 3.79797559 1.74692538 0.67393915 0.26257271 0.08581669 0.03432668 0.00038269 -0.00017881 0.00004187 -0.00007345 0.00005337 -0.00009930 0.00011311 -0.00007361 0.00127626 -0.00058700 0.00012913 -0.00018834 0.00006811 -0.00010499 0.00041304 0.00189346 0.00681084 -0.00320192 0.00074825 -0.00130105 0.00092403 -0.00171187 0.00202292 -0.00075599 0.02912823 -0.01364217 0.00306846 -0.00477791 0.00238354 -0.00408473 0.00925307 0.02789586 0.10042335 -0.04823865 0.01120763 -0.01898691 0.01260440 -0.02306439 0.03102186 0.01442135 0.24797334 -0.11949800 0.02700902 -0.04231592 0.02159859 -0.03732789 0.08203942 0.23574016 0.39451848 -0.18551941 0.04351335 -0.07696744 0.05658838 -0.10633018 0.12739962 -0.04029184 0.33331957 -0.08198479 0.01322702 -0.01376690 -0.00681475 0.01548218 0.09838219 0.89588600 0.10495267 0.28803418 -0.07436355 0.09761103 -0.02102537 0.03410892 -0.43776047 -3.17936609 0.00468991 0.51754274 -0.15160277 0.33697975 -0.34789277 0.71440861 -0.74921235 3.98928999 -0.00018538 0.31236591 -0.01698625 -0.06511886 0.33057997 -0.88719409 2.11256354 -2.69498759 -0.00036692 0.04724318 0.28431008 -0.82797818 0.35064561 -0.32773492 -2.20490793 1.38555227 0.00012493 -0.00276080 0.47728654 0.02646422 -0.42219209 1.33705819 1.62205341 -0.72497646 -0.00004573 0.00151478 0.40112482 0.58526028 -0.62608585 -1.53316834 -0.93027666 0.33652463 0.00002036 -0.00054469 0.09025529 0.17049217 1.18459717 0.90410407 0.36559320 -0.12847796 2 -41.1558 -5.4035 * f-type functions 11 7 152.559697 73.7177969 35.4457721 17.5615749 8.64081165 4.13625958 1.92288810 0.85304463 0.35281605 0.14112642 0.05645056 0.00297391 -0.00273085 0.00239410 -0.00155183 0.00370063 -0.00842788 0.01166491 0.01057764 -0.00995820 0.01052395 -0.00946361 0.01681336 -0.01125220 0.02328706 0.04099027 -0.03783631 0.03342580 -0.02197470 0.05131740 -0.11395455 0.16658412 0.10875123 -0.10259683 0.10580467 -0.09222853 0.17049690 -0.14781700 0.27216076 0.23034315 -0.20415027 0.17599465 -0.11115898 0.25118568 -0.54884234 0.62132569 0.32818234 -0.24257695 0.23708812 -0.21124049 0.19548661 0.72165355 -2.09888530 0.33584154 -0.05771346 -0.17373465 0.40654399 -1.06797473 0.41445759 2.44624293 0.24422444 0.37144077 -0.58541636 0.20962739 0.56544107 -1.43491061 -1.92820696 0.11422054 0.44921041 0.18906654 -0.37008271 0.63326895 1.65696847 1.28338531 0.00746331 0.25855515 0.44775884 -0.52765149 -1.15463354 -1.24727016 -0.72384073 0.00053832 0.05697454 0.37562845 1.05579685 0.67289992 0.49954981 0.25504690 1 -0.5012 * g-type functions 4 4 4.1162375 1.646495 0.658598 0.263439 0.26959891 -0.65137902 0.75979872 -0.76748217 0.46875846 -0.22761555 -0.67764730 1.38515547 0.45903442 0.56078519 -0.25198268 -1.43551900 0.09796940 0.31877550 0.84502649 0.91543096 0 * h-type ANO's, max 2 functions can be used 2 2 1.975794 0.790318 0.59945420 -1.00279808 0.54836588 1.03162212 0 ************************************************************************ /Eu.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008). Unitary transformation of core 2016/02/05 ************************************************************************ * Eu Europium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f,6p (5d) orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s remove 3 add 5, scale factor 0.4 * * 3p remove 2 add 5, scale factor 0.4 * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents optimized CASPT2 * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Eu(8Su,f7s2) 0.000 CASPT2 1/4 * * Eu(10Du,f7sd) 0.000 CASPT2 1/4 * * Eu+(9Su,f7s1) 0.000 CASPT2 1/4 * * Eu(8Su,f7s2) 0.010 CASPT2 1/4 no active 6p * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) No spin-orbit coupling is used here * * Contraction CASPT2(Eu,8Su) 10Du IP(9Su) * * MB: 6s5p3d1f -10835.03333490 3.084 5.480 * * DZP:7s6p3d2f1g -10835.43361967 1.722 5.613 * * TZP:8s7p4d3f2g1h -10835.57136132 1.285 5.613 * * QZP:9s8p5d4f3g2h -10835.61085828 1.187 5.767 * * large:12s11p8d7f4g2h -10835.62951709 1.083 5.775 * * Primitive: -10835.62717313 no conv 5.683 * * Expt (J averaged). 1.658 5.670 * * The error in 10D is unacceptably large. Not understood. * * * * 2016/02/05: A unitary transformation was performed of the occupied * * orbitals to get a 1:1 correspondance of basis function and AO. * * The function space was not changed. * ************************************************************************ Options OrbitalEnergies EndOptions 63.00 5 * s-type functions, max 12 functions can be used 25 12 47804974.0 9354398.01 2330045.32 658743.849 206258.648 70075.9634 25503.0894 9823.03982 3961.32010 1661.18447 721.312696 320.561956 147.109731 69.9857783 34.0445867 16.8809690 8.23794254 3.94568267 1.81173327 .693761480 .277504590 .111001800 .044400720 .017760280 .007104110 0.00043146 0.00015585 0.00007214 -0.00003449 -0.00001337 -0.00000364 0.00001035 -0.00001780 0.00002386 -0.00002028 0.00004130 -0.00002511 0.00081922 0.00029634 0.00013720 -0.00006559 -0.00002544 -0.00000691 0.00001967 -0.00003384 0.00004538 -0.00003880 0.00007911 -0.00004784 0.00212881 0.00077167 0.00035739 -0.00017087 -0.00006626 -0.00001802 0.00005128 -0.00008828 0.00011822 -0.00010009 0.00020362 -0.00012432 0.00463673 0.00168774 0.00078215 -0.00037404 -0.00014504 -0.00003943 0.00011208 -0.00019274 0.00025878 -0.00022285 0.00045517 -0.00027342 0.01015848 0.00372419 0.00172789 -0.00082628 -0.00032051 -0.00008717 0.00024835 -0.00042786 0.00057189 -0.00047773 0.00096931 -0.00059976 0.02144194 0.00795613 0.00369797 -0.00177000 -0.00068628 -0.00018658 0.00052933 -0.00090906 0.00122487 -0.00107894 0.00221708 -0.00130479 0.04519433 0.01713326 0.00799105 -0.00382449 -0.00148436 -0.00040383 0.00115393 -0.00199243 0.00264963 -0.00213324 0.00429374 -0.00275649 0.09393057 0.03695299 0.01733318 -0.00831823 -0.00322517 -0.00087662 0.00247704 -0.00424156 0.00576217 -0.00532873 0.01110354 -0.00626922 0.18617097 0.07865090 0.03732716 -0.01792209 -0.00696640 -0.00189644 0.00544988 -0.00945063 0.01245010 -0.00931181 0.01841933 -0.01274807 0.31202281 0.15093177 0.07326166 -0.03547844 -0.01376637 -0.00373985 0.01048475 -0.01784931 0.02467438 -0.02501011 0.05321307 -0.02778655 0.34633915 0.21296648 0.10806335 -0.05255006 -0.02054301 -0.00560445 0.01642708 -0.02890521 0.03686966 -0.02021786 0.03628310 -0.03549671 0.16155524 0.06905941 0.03315502 -0.01664403 -0.00627165 -0.00166517 0.00342393 -0.00418898 0.01117549 -0.04110432 0.09507190 -0.01834218 0.00976432 -0.42823264 -0.32736032 0.17776356 0.07018089 0.01903852 -0.05101514 0.08399482 -0.13152448 0.20350785 -0.48005099 0.19621702 0.00326315 -0.57795359 -0.63170423 0.36609291 0.15015862 0.04137990 -0.12844905 0.23552702 -0.28250481 0.01925202 0.07938912 0.20586409 -0.00248833 -0.15456017 0.05716099 -0.04141880 -0.02184988 -0.00674294 0.04091106 -0.09826016 0.02964128 0.51754066 -1.28639245 0.13167766 0.00167385 -0.00600513 0.91006360 -1.01294231 -0.46645643 -0.12852428 0.34863397 -0.59680054 1.24134343 -2.46886261 6.72595150 -2.99389910 -0.00105534 0.00093699 0.33703084 -0.31073075 -0.15732346 -0.04742011 0.21758382 -0.44667641 -0.11620172 2.98354155 -12.29737195 6.43939780 0.00058973 -0.00053396 0.00553952 1.06359668 0.78727763 0.24017286 -1.08992980 2.47996652 -3.98863731 -0.27212055 12.67079665 -7.39009258 -0.00027367 0.00040229 0.00431009 0.44502633 0.48078044 0.14596642 0.21897517 -1.58766193 6.08325155 -2.97398330 -8.56567704 5.75611022 0.00012225 -0.00021081 -0.00154053 -0.00165103 -0.89035075 -0.34055351 1.20779991 -1.75546614 -4.78236553 5.23117264 4.86820249 -4.34235715 -0.00007163 0.00010902 0.00075842 0.00768282 -0.55364486 -0.44840542 -0.27578654 3.34364115 1.88843188 -6.88594421 -2.94293535 4.26848086 0.00004302 -0.00004699 -0.00045327 -0.00401696 0.02980386 0.18502500 -1.21665153 -1.71329576 1.34379404 7.18415740 1.17621788 -4.63838811 -0.00002239 0.00004612 0.00025082 0.00209708 -0.02532741 0.85612265 -0.11776234 -0.77459352 -2.62787867 -5.47582327 0.56297953 5.15972621 0.00000911 -0.00004078 -0.00011471 -0.00107085 0.01020478 0.21643199 1.12502864 1.17132700 1.56967615 2.32560378 -1.77121123 -4.91548926 -0.00000303 0.00000603 0.00003344 0.00030250 -0.00311812 -0.00672032 -0.09585010 -0.08423696 -0.14767287 -0.10811113 1.31443921 2.60943881 6 -1789.5698 -298.2534 -67.3733 -14.1044 -1.9184 -0.1388 * p-type functions 22 11 5552562.81 838658.906 176618.823 45471.6849 13725.5852 4745.25462 1834.37028 772.862546 346.697175 162.301548 78.1631260 37.5352908 18.5533604 9.11780827 4.35491510 2.01776962 .891646570 .356658620 .142663450 .057065380 .022826150 .009130460 0.00002559 0.00001256 0.00000590 -0.00000205 0.00000133 -0.00000289 0.00000378 -0.00000435 0.00000344 -0.00000813 0.00000201 0.00008878 0.00004360 0.00002049 -0.00000713 0.00000464 -0.00001004 0.00001308 -0.00001521 0.00001238 -0.00002888 0.00000661 0.00030126 0.00014822 0.00006966 -0.00002422 0.00001578 -0.00003423 0.00004490 -0.00005090 0.00003883 -0.00009348 0.00002545 0.00101063 0.00049888 0.00023473 -0.00008162 0.00005311 -0.00011480 0.00014867 -0.00017697 0.00015248 -0.00034733 0.00006710 0.00342819 0.00169987 0.00079994 -0.00027817 0.00018148 -0.00039463 0.00052181 -0.00057373 0.00040043 -0.00100850 0.00033538 0.01152843 0.00576918 0.00272385 -0.00094780 0.00061617 -0.00132877 0.00170712 -0.00210021 0.00194407 -0.00432120 0.00065581 0.03705021 0.01881879 0.00889898 -0.00309743 0.00202328 -0.00441073 0.00587896 -0.00627811 0.00398003 -0.01052004 0.00416051 0.10602567 0.05557233 0.02651975 -0.00924757 0.00600983 -0.01294116 0.01652872 -0.02089962 0.02038236 -0.04418109 0.00503664 0.24355478 0.13382406 0.06438719 -0.02248816 0.01472246 -0.03222518 0.04349924 -0.04488322 0.02494180 -0.07338323 0.03666701 0.38410612 0.22437926 0.11010176 -0.03860496 0.02504157 -0.05358964 0.06687160 -0.09334212 0.10677515 -0.21686598 0.00210111 0.31615397 0.13194783 0.05538423 -0.01874622 0.01256600 -0.02906152 0.04586281 -0.01099225 -0.07644206 0.11624163 0.08555881 0.08900995 -0.31645716 -0.22396143 0.08421321 -0.05707404 0.13133451 -0.20129742 0.14574207 0.06735112 0.11479434 -0.36201322 0.00169987 -0.59157354 -0.46715814 0.17964068 -0.11907686 0.25923283 -0.33307501 0.66908896 -1.04021227 2.01138050 0.27481432 0.00125178 -0.22828354 0.07074560 -0.05543374 0.04103463 -0.09862930 0.17373249 -0.94164488 2.10535760 -5.50455780 0.26491467 -0.00075169 -0.01297101 0.71194056 -0.37393456 0.29312764 -0.78706986 1.50103663 -0.95168773 -1.66335036 6.97676405 -0.73979402 0.00030643 -0.00191836 0.37293998 -0.20313336 0.06553019 0.24854277 -2.21448924 3.21789442 0.10493435 -5.94820564 0.90302582 -0.00015562 0.00062083 0.02198927 0.49536445 -0.54791220 1.34226606 0.64448908 -3.72258168 1.31949802 4.05042347 -0.86228350 0.00007544 -0.00028062 0.00460781 0.61954291 -0.17168347 -1.09489297 1.34197112 2.85915691 -2.37336539 -2.70362379 0.82329758 -0.00004023 0.00015992 -0.00190524 0.10677467 0.40513715 -0.50331092 -1.94422779 -1.38450003 3.29122560 2.06620535 -0.75652744 0.00002194 -0.00008727 0.00109019 0.00724459 0.63000600 0.77006523 0.80091387 -0.33226075 -3.74836608 -1.64808694 0.25679187 -0.00001038 0.00004125 -0.00053255 -0.00229444 0.10361109 0.12969036 0.30468153 1.01845201 3.01218119 1.23762090 0.95907371 0.00000329 -0.00001312 0.00016995 0.00088941 -0.00297889 -0.00271001 -0.04195571 -0.29363625 -1.11982922 -0.62570342 -1.53533662 4 -266.0798 -57.0862 -10.6118 -1.0060 * d-type functions 15 8 3961.32010 1661.18447 721.312696 320.561956 147.109731 69.9857783 34.0445867 16.8809690 8.23794254 3.94568267 1.81173327 .693761480 .268331130 .086886100 .034754440 0.00038662 0.00018289 0.00004617 -0.00006884 0.00008603 -0.00011355 0.00004900 -0.00002378 0.00128295 0.00059745 0.00013942 -0.00018070 0.00009741 -0.00016435 0.00055048 0.00177542 0.00683222 0.00325201 0.00081883 -0.00121317 0.00147736 -0.00195448 0.00095154 -0.00009468 0.02920164 0.01384769 0.00332191 -0.00452290 0.00362300 -0.00534777 0.00985064 0.02829384 0.10077744 0.04901679 0.01224084 -0.01777573 0.02000560 -0.02698541 0.01915019 0.02418034 0.24884071 0.12141792 0.02929363 -0.04008618 0.03298762 -0.04836511 0.08460350 0.22132344 0.39491914 0.18794121 0.04762348 -0.07163326 0.09115748 -0.12197023 0.06305727 -0.01285675 0.33145011 0.08037789 0.01310491 -0.01295623 -0.01343072 -0.00173028 0.20507227 0.82093504 0.10417201 -0.29284385 -0.07983662 0.09514876 -0.02067254 0.12084912 -0.64677428 -3.07522562 0.00629961 -0.51581103 -0.16935002 0.30732153 -0.59900859 0.83667674 -0.22295133 3.92942765 0.00094712 -0.30946665 -0.01255727 -0.05032883 0.61208194 -1.48859640 1.49413348 -2.70525272 -0.00018827 -0.04704865 0.35036904 -0.79563225 0.52662016 0.73314540 -1.94041005 1.45305618 0.00011070 0.00288860 0.43417139 0.03014118 -0.96166873 0.34078475 1.80121552 -0.82438788 -0.00004147 -0.00149430 0.38230082 0.54328754 0.00387882 -1.17499496 -1.45835702 0.43963473 0.00001825 0.00057532 0.11056078 0.25555204 0.70704821 1.03978248 0.83594831 -0.19512229 2 -43.0597 -5.5753 * f-type functions 11 7 162.301548 78.1631260 37.5352908 18.5533604 9.11780827 4.35491510 2.01776962 .891646570 .366311230 .146524490 .058609790 0.00291231 -0.00269342 0.00281846 -0.00289813 0.00614247 -0.00999137 0.00963784 0.01051102 -0.00992516 0.01191208 -0.01462442 0.01607281 -0.00947389 0.03549981 0.04113039 -0.03826451 0.04038772 -0.04143296 0.08468440 -0.13395764 0.12828973 0.10992979 -0.10419888 0.12276645 -0.14980095 0.17979226 -0.13328189 0.33967303 0.23256742 -0.20606330 0.20667065 -0.20006070 0.39680488 -0.58875042 0.27020970 0.33078670 -0.23455234 0.23020050 -0.22466211 -0.24483694 1.32744374 -1.59033630 0.33587715 -0.03431599 -0.20109552 0.78106532 -0.93381079 -0.84368325 2.15491341 0.24379786 0.36277976 -0.55965975 -0.00823582 1.34172465 -0.20071194 -1.98201040 0.10875591 0.44523757 0.18232163 -0.74302180 -0.61208499 1.04997490 1.64380389 0.00790919 0.23033439 0.42083779 0.15806310 -0.38600538 -1.38855260 -1.24774162 -0.02091757 0.13354005 0.37918890 0.58133579 0.61403157 0.87792903 0.60457759 1 -0.4509 * g-type functions 4 4 4.975232 1.990093 0.7960372 0.3184148 0.25798430 -0.63626955 0.72198192 -0.81893145 0.44051831 -0.27948818 -0.59597569 1.42198754 0.48304774 0.55045077 -0.35899910 -1.40861388 0.12503321 0.32283187 0.88915568 0.86766878 0 * h-type functions 2 2 2.388112 0.955245 0.52709929 -1.04264819 0.61988861 0.99029643 0 ************************************************************************ /Gd.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Gd Gadolinium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 4f,5d,6s,6p orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s with exponent 0.40x lowest exponent * * 3p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * 2h functions added with exp 1.2*g * * * * Contraction: State Field Method Weight * * Gd(9D,f7d1s2) 0.000 CASPT2 1/4 * * Gd(11F,f7d2s1) 0.000 CASPT2 1/4 * * Gd+(10D,f7d1s1) 0.000 CASPT2 1/4 * * Gd(9D,f7d1s2) 0.010 CASPT2 1/4 * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) * * Contraction CASPT2(Gd,9D) 11F IP * * MB: 6s5p3d1f -11261.76460687 1.330 5.913 * * DZP:7s6p3d2f1g -11262.15108032 0.820 5.944 * * TZP:8s7p4d3f2g -11262.24707812 0.560 5.898 * * QZP:9s8p5d4f3g -11262.28263832 0.552 5.902 * * large:12s11p8d7f4g -11262.29942973 0.557 5.919 * * Primitive: -11262.30079125 0.557 5.920 * * Expt (J averaged). 0.821 6.163 * * More accurate results can only be obtained with spin-orbit coupling * ************************************************************************ Options OrbitalEnergies EndOptions 64.00 5 * s-type ANO's, max 12 functions can be used 25 12 47757955.7 9460580.02 2377757.08 676377.585 212690.702 72467.7525 26421.0008 10186.0623 4108.48885 1722.31277 747.425561 332.000420 152.329537 72.4667004 35.2719276 17.5043252 8.54173610 4.08926005 1.87459311 0.71264801 0.27354766 0.08774806 0.03158129 0.01263252 0.00505301 0.00045863 -0.00016635 0.00007721 -0.00003709 0.00001461 -0.00000426 0.00001017 -0.00002042 0.00002570 -0.00001634 0.00004719 -0.00001524 0.00085278 -0.00030977 0.00014381 -0.00006908 0.00002721 -0.00000793 0.00001894 -0.00003800 0.00004790 -0.00003061 0.00008862 -0.00002801 0.00221207 -0.00080523 0.00037396 -0.00017964 0.00007077 -0.00002062 0.00004930 -0.00009901 0.00012448 -0.00007882 0.00022729 -0.00007462 0.00477748 -0.00174641 0.00081155 -0.00038995 0.00015360 -0.00004475 0.00010687 -0.00021422 0.00027052 -0.00017398 0.00050515 -0.00015541 0.01041855 -0.00383610 0.00178470 -0.00085756 0.00033792 -0.00009847 0.00023565 -0.00047398 0.00059394 -0.00037145 0.00106549 -0.00036767 0.02185717 -0.00814623 0.00379680 -0.00182598 0.00071918 -0.00020949 0.00049953 -0.00099886 0.00126897 -0.00083308 0.00244119 -0.00068864 0.04580888 -0.01744537 0.00815952 -0.00392411 0.00154729 -0.00045104 0.00108204 -0.00218526 0.00271386 -0.00164040 0.00463067 -0.00181939 0.09463126 -0.03740163 0.01759330 -0.00848335 0.00334099 -0.00097287 0.00231218 -0.00459765 0.00592143 -0.00406367 0.01214757 -0.00281021 0.18659808 -0.07918685 0.03769078 -0.01818624 0.00718268 -0.00209512 0.00505071 -0.01028039 0.01255207 -0.00708182 0.01929956 -0.00964677 0.31165601 -0.15129902 0.07364750 -0.03583498 0.01412179 -0.00411000 0.00970337 -0.01907599 0.02529712 -0.01889365 0.05855636 -0.00863299 0.34556980 -0.21258738 0.10815378 -0.05286298 0.02100715 -0.00614157 0.01505961 -0.03147784 0.03624002 -0.01521470 0.03382174 -0.04062324 0.16137429 -0.06716964 0.03191273 -0.01603499 0.00608884 -0.00172735 0.00309647 -0.00279769 0.01347680 -0.03094907 0.11896662 0.04571955 0.00980376 0.43015144 -0.33066035 0.18054809 -0.07236384 0.02103459 -0.04785092 0.08776598 -0.14112566 0.15324371 -0.53928326 -0.04969536 0.00325179 0.57651425 -0.63303816 0.36960879 -0.15445327 0.04563575 -0.11759296 0.26354387 -0.26935901 0.01764521 0.12449374 0.57366747 -0.00248271 0.15289073 0.06576442 -0.04943795 0.02653354 -0.00865570 0.03775845 -0.13283677 -0.00899651 0.38664389 -1.59037595 -0.97236255 0.00166452 0.00592687 0.91199768 -1.02612722 0.48058696 -0.14212270 0.32926161 -0.61669151 1.39253177 -1.85839338 7.77145496 -0.01243332 -0.00103858 -0.00098409 0.33116080 -0.29290311 0.15342708 -0.04984191 0.17795207 -0.51342341 -0.42359677 2.23456465 -13.91790985 1.75987262 0.00056936 0.00055135 0.00537180 1.07882216 -0.83022226 0.27280521 -0.97720534 2.86072101 -3.70167496 -0.21430130 14.04904210 -2.67038853 -0.00025446 -0.00038733 0.00386699 0.42764953 -0.45861431 0.14992868 0.16312479 -2.19786183 6.10801594 -2.07238614 -9.16853075 2.35855067 0.00010274 0.00017093 -0.00124947 -0.00286873 0.98291674 -0.41961066 1.22030204 -1.11122247 -5.32438949 3.30481092 4.79643409 -1.88745472 -0.00004777 -0.00007669 0.00050897 0.00528313 0.46448704 -0.44619517 -0.45492751 2.89751369 3.14023294 -3.75505672 -2.58137863 1.79171404 0.00002321 0.00003833 -0.00027350 -0.00231635 -0.02433523 0.60212111 -1.54325406 -2.37654101 -0.59780811 4.28503871 1.30596707 -2.33313474 -0.00001472 -0.00002429 0.00012291 0.00165437 0.02999799 0.70433205 1.14276399 0.76423976 -1.14284127 -4.68211465 -0.52468018 3.84692136 0.00000800 0.00001325 -0.00008190 -0.00084677 -0.01242156 -0.03132853 0.28358703 0.33468717 1.23329350 2.77701400 -0.30404125 -4.72544993 -0.00000243 -0.00000403 0.00002443 0.00025955 0.00391751 0.02270489 0.00238430 0.00311557 -0.14354031 -0.20279357 0.47968560 2.78142893 6 -1853.2663 -310.5415 -70.6953 -15.0815 -2.2247 -0.1996 * p-type functions 22 11, max 11 functions can be used 5979841.01 909355.731 191924.141 49379.8409 14859.1241 5114.02661 1967.87734 825.688444 369.025635 172.143640 82.6489064 39.6480671 19.5554659 9.59867792 4.57627292 2.11418525 0.93074707 0.37997236 0.13782410 0.05512964 0.02205186 0.00882074 0.00002589 -0.00001275 0.00000602 -0.00000215 0.00000083 -0.00000264 0.00000287 -0.00000414 0.00000435 -0.00000815 0.00000188 0.00008876 -0.00004375 0.00002068 -0.00000737 0.00000284 -0.00000905 0.00000981 -0.00001419 0.00001519 -0.00002871 0.00000599 0.00029860 -0.00014744 0.00006971 -0.00002485 0.00000958 -0.00003059 0.00003334 -0.00004809 0.00004919 -0.00009129 0.00002395 0.00099206 -0.00049146 0.00023263 -0.00008290 0.00003193 -0.00010158 0.00010959 -0.00015880 0.00017730 -0.00034140 0.00005609 0.00333752 -0.00166093 0.00078632 -0.00028040 0.00010816 -0.00034639 0.00037995 -0.00054670 0.00052703 -0.00095049 0.00032160 0.01115859 -0.00560286 0.00266119 -0.00094875 0.00036518 -0.00115902 0.00124209 -0.00180639 0.00213655 -0.00422320 0.00046894 0.03579344 -0.01823984 0.00867655 -0.00309778 0.00119570 -0.00384007 0.00424033 -0.00608810 0.00552796 -0.00967203 0.00411707 0.10284430 -0.05403289 0.02593655 -0.00926443 0.00356501 -0.01129674 0.01204868 -0.01759627 0.02182499 -0.04421190 0.00332819 0.23873604 -0.13144847 0.06360913 -0.02279664 0.00880926 -0.02841610 0.03168319 -0.04543883 0.03819392 -0.06445477 0.03608569 0.38299712 -0.22416530 0.11064854 -0.03971454 0.01526675 -0.04807455 0.05031836 -0.07444934 0.10736158 -0.22792831 -0.00810655 0.32254545 -0.13986125 0.06012923 -0.02110309 0.00827440 -0.02833918 0.03569740 -0.04707138 -0.02379852 0.12191574 0.12045090 0.09346953 0.30688831 -0.21945558 0.08516823 -0.03359272 0.11551277 -0.14290893 0.20430611 -0.04976244 0.01746839 -0.42544538 0.00206544 0.59595267 -0.47363617 0.18622638 -0.07197469 0.23086016 -0.24366134 0.41762615 -0.92123588 2.29909870 0.38396937 0.00126214 0.23422649 0.06302931 -0.05237835 0.02084653 -0.08134148 0.09830867 -0.34439021 1.55791546 -5.87312166 0.11302813 -0.00076089 0.01347326 0.71922514 -0.39509028 0.16333232 -0.65094408 0.98485619 -1.55607906 -0.09694929 7.20133953 -0.58927257 0.00031108 0.00184660 0.37300814 -0.19730908 0.08129938 0.04288412 -1.02390178 3.00193711 -2.19215442 -5.92286854 0.80193394 -0.00015538 -0.00062070 0.01886583 0.52376818 -0.29890954 1.38617838 -0.50985552 -2.22336581 3.40899001 3.81733556 -0.85539178 0.00007071 0.00026978 0.00399920 0.60591311 -0.30938131 -0.88973765 1.53372427 0.38268729 -3.43183366 -2.15754377 0.94271981 -0.00003499 -0.00013741 -0.00188817 0.10064879 0.34889167 -0.67295535 -1.09536309 1.25316364 3.22044913 1.26056557 -1.42959921 0.00002035 0.00008047 0.00110074 -0.00518866 0.68620005 0.52691288 -0.32908167 -1.94664693 -2.58328795 -0.67020835 2.33718270 -0.00000997 -0.00003939 -0.00054915 0.00300198 0.13948871 0.28633428 0.88080211 1.21045936 1.15761417 0.07950157 -2.93299055 0.00000319 0.00001261 0.00017653 -0.00082045 0.01346438 0.04465692 0.08646227 0.00851176 -0.02552127 0.16664754 1.99810637 4 -276.7725 -59.9477 -11.4245 -1.2340 * d-type functions 15 8, max 8 functions can be used 4108.48885 1722.31277 747.425561 332.000420 152.329537 72.4667004 35.2719276 17.5043252 8.54173610 4.08926005 1.87459311 0.71264801 0.27354766 0.08774806 0.03509922 0.00039379 -0.00018832 0.00004562 -0.00008333 0.00009509 -0.00012281 0.00000027 -0.00002546 0.00129802 -0.00061063 0.00013900 -0.00020828 0.00013890 -0.00030892 -0.00074826 -0.00151701 0.00690235 -0.00332182 0.00080351 -0.00145544 0.00163283 -0.00213312 -0.00016882 -0.00078679 0.02944254 -0.01411017 0.00328425 -0.00527880 0.00446727 -0.00778096 -0.01165826 -0.02439244 0.10157102 -0.04996002 0.01201928 -0.02117754 0.02252345 -0.03103846 -0.01148051 -0.02962476 0.25045008 -0.12351881 0.02889995 -0.04678456 0.04038990 -0.06969446 -0.09996975 -0.20753044 0.39600891 -0.19045495 0.04626031 -0.08564590 0.09954494 -0.13282941 -0.01419854 -0.04431665 0.32949117 -0.07738632 0.01201456 -0.01077745 -0.01173890 -0.04463325 -0.30230525 -0.62674787 0.10210509 0.30185486 -0.08213094 0.11642457 -0.07695906 0.32232907 0.97469934 2.79213730 0.00589347 0.52048378 -0.15959616 0.37563605 -0.58615701 0.73248776 -0.56627801 -3.78633723 0.00090351 0.29881978 -0.00279533 -0.15776639 0.75560134 -1.77020171 -0.54621978 2.75470109 -0.00019229 0.04031285 0.31808116 -0.87445898 0.33093873 1.42236895 1.27506954 -1.58192902 0.00011982 -0.00265802 0.50217198 0.23011265 -1.03601817 -0.48023963 -1.54232017 0.98723276 -0.00003093 0.00131482 0.37163634 0.54120864 0.43982882 -0.51793594 1.65723914 -0.64874925 0.00001805 -0.00048403 0.03901244 0.11445148 0.47778750 0.78550670 -1.17954476 0.36194783 3 -45.4553 -6.1894 -0.2487 * f-type functions 11 7, max 7 functions can be used 172.143640 82.6489064 39.6480671 19.5554659 9.59867792 4.57627292 2.11418525 0.93074707 0.37997236 0.15198894 0.06079557 0.00296418 -0.00304645 0.00274536 -0.00405174 0.00658535 -0.00854914 0.00721171 0.01083135 -0.01158435 0.01250615 -0.01696258 0.01108681 -0.00854207 0.03355497 0.04277161 -0.04434821 0.04049067 -0.05914853 0.09251776 -0.12109286 0.11584231 0.11518297 -0.12353607 0.13080421 -0.18184337 0.14319155 -0.12813552 0.35112166 0.24315922 -0.23796285 0.20317153 -0.28163995 0.43533019 -0.51508379 0.22583805 0.34293395 -0.26009762 0.20513232 -0.08299257 -0.54577673 1.30349464 -1.50810935 0.33617097 0.00386847 -0.39393554 0.96396514 -0.47429546 -1.06755773 2.06163457 0.22362729 0.50322527 -0.47503332 -0.57653238 1.27634898 0.21873272 -1.88970584 0.08653758 0.40823038 0.49456116 -0.45861335 -1.15233763 0.63191321 1.59184634 0.01041666 0.11379588 0.45428351 0.60447551 0.27653480 -1.23400420 -1.29867949 0.00100488 0.02272695 0.12486630 0.24795831 0.50684832 1.06487481 0.73533816 1 -0.8341 * g-type functions 4 4, max 4 functions can be used 6.104588 2.441835 0.976734 0.3906936 0.156277 0.25664946 -0.54035248 0.65081148 -0.93909303 0.42907188 -0.36649870 -0.32289362 1.49222011 0.49998058 0.51663359 -0.63687282 -1.31411853 0.11758432 0.41383400 0.97460933 0.72687910 0 * h-type ANO's, max 2 functions can be used 2 2 2.930202 1.172081 0.40511889 -1.09582277 0.72847636 0.91338439 0 ************************************************************************ /Tb.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Tb Terbium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f,6p (5d) orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s remove 3 add 5, scale factor 0.4 * * 3p remove 2 add 5, scale factor 0.4 * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents optimized CASPT2 * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Tb(6Hu,f9s2) 0.000 CASPT2 1/4 * * Tb(8Gg,f8s2d) 0.000 CASPT2 1/4 * * Tb+(7Hu,f7s1) 0.000 CASPT2 1/4 * * Tb(6Hu,f7s2) 0.010 CASPT2 1/4 no active 6p * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) No spin-orbit coupling is used here * * Contraction CASPT2(Tb,6Hu) 8Gg IP(7Hu) * * MB: 6s5p3d1f -11698.74003606 -1.122 5.531 * * DZP:7s6p3d2f1g -11699.29633846 -0.275 5.721 * * TZP:8s7p4d3f2g1h -11699.46384574 -0.004 5.757 * * QZP:9s8p5d4f3g2h -11699.50570918 -0.053 5.822 * * large:12s11p8d7f4g2h 11699.52537105 -0.055 5.860 * * Primitive: -11699.52708749 -0.048 5.858 * * Expt (J averaged). -0.315 5.864 * * Comparison to experiment hampered by incomplete multiplet data * ************************************************************************ Options OrbitalEnergies EndOptions 65.00 5 * s-type functions, max 12 functions can be used 25 12 48375636.1 9671040.30 2446885.31 699121.858 220488.132 75257.6274 27463.6264 10590.6816 4270.35744 1788.90336 775.654722 344.306786 157.890582 75.0911159 36.5616592 18.1547566 8.85716066 4.23756820 1.93920437 0.73194772 0.29277908 0.11711164 0.04684465 0.01873786 0.00749515 0.00048301 -0.00017594 0.00008189 -0.00003934 0.00001524 -0.00000443 0.00001147 -0.00002084 0.00002733 -0.00002372 0.00004910 -0.00001439 0.00088311 -0.00032217 0.00014997 -0.00007207 0.00002791 -0.00000812 0.00002100 -0.00003813 0.00005008 -0.00004374 0.00009049 -0.00002576 0.00228707 -0.00083610 0.00038935 -0.00018709 0.00007247 -0.00002108 0.00005456 -0.00009914 0.00012992 -0.00011228 0.00023258 -0.00006962 0.00490402 -0.00180042 0.00083893 -0.00040325 0.00015617 -0.00004542 0.00011741 -0.00021317 0.00028040 -0.00024664 0.00050992 -0.00014006 0.01065071 -0.00393873 0.00183747 -0.00088323 0.00034220 -0.00009954 0.00025794 -0.00046899 0.00061289 -0.00052242 0.00108398 -0.00034577 0.02222189 -0.00831907 0.00388804 -0.00187054 0.00072430 -0.00021064 0.00054356 -0.00098590 0.00130333 -0.00117307 0.00242110 -0.00059049 0.04632921 -0.01772337 0.00831269 -0.00399930 0.00155057 -0.00045116 0.00117248 -0.00213546 0.00276975 -0.00227180 0.00473125 -0.00177024 0.09516477 -0.03778391 0.01782311 -0.00859741 0.00332844 -0.00096775 0.00248767 -0.00450201 0.00602080 -0.00569587 0.01172924 -0.00211954 0.18676399 -0.07959743 0.03799425 -0.01834031 0.00712293 -0.00207352 0.00541979 -0.00990484 0.01266307 -0.00959332 0.02012958 -0.00992875 0.31107711 -0.15150100 0.07394921 -0.03599650 0.01394065 -0.00405177 0.01033463 -0.01862000 0.02552880 -0.02656259 0.05459241 -0.00385570 0.34504207 -0.21222540 0.10823510 -0.05292352 0.02068701 -0.00603288 0.01608906 -0.02974935 0.03615312 -0.01917418 0.04193814 -0.04734579 0.16170590 -0.06598492 0.03107395 -0.01558765 0.00576871 -0.00164316 0.00296204 -0.00400407 0.01376743 -0.04697781 0.09175491 0.07257977 0.00995633 0.43127242 -0.33325376 0.18222141 -0.07166635 0.02081902 -0.05082069 0.08942757 -0.14401658 0.22508570 -0.46579484 -0.12868850 0.00324336 0.57571582 -0.63468218 0.37132392 -0.15274624 0.04495189 -0.12712689 0.24341923 -0.26695275 -0.00836446 -0.05610381 0.74400411 -0.00248641 0.15159020 0.07334191 -0.05623478 0.02974713 -0.00940399 0.04578124 -0.10553931 -0.01494685 0.61564088 -1.16287645 -1.43605601 0.00166657 0.00591356 0.91375147 -1.03363539 0.47380600 -0.13991446 0.34875373 -0.64914594 1.42350846 -2.83237346 7.12527801 0.97671124 -0.00104807 -0.00105644 0.32601910 -0.27203109 0.14115903 -0.04485433 0.19012852 -0.37635662 -0.50115836 3.73920451 -13.49777280 0.39252544 0.00058857 0.00059572 0.00489369 1.07473311 -0.81295711 0.26241500 -1.08455255 2.54182781 -3.53903090 -1.25392631 14.32456092 -1.41203000 -0.00026041 -0.00042851 0.00383872 0.42145761 -0.43195842 0.14142572 0.30041147 -1.81387428 5.80162549 -2.12792244 -10.08867692 1.59399354 0.00010787 0.00022554 -0.00133784 -0.00258470 0.91603107 -0.37571503 1.12558798 -1.48263261 -4.80655772 4.72218436 6.36040393 -1.69269919 -0.00007697 -0.00010395 0.00070715 0.00743831 0.49802028 -0.44432821 -0.31667584 3.12231920 2.10582133 -6.72284270 -4.74793546 2.27421574 0.00004165 0.00006874 -0.00041541 -0.00388260 -0.02307053 0.23004651 -1.10011848 -1.56716862 1.15200174 7.30364448 3.26602079 -3.27110835 -0.00002018 -0.00004367 0.00019949 0.00220067 0.03937849 0.82522327 -0.22330713 -0.82103341 -2.51345119 -5.74662434 -1.72686130 4.55885275 0.00001164 0.00001623 -0.00011015 -0.00100488 -0.00485224 0.21249590 1.17224480 1.14249080 1.53192929 2.64019312 0.33234787 -5.02866883 -0.00000312 -0.00000516 0.00003034 0.00029368 0.00259321 -0.00479230 -0.07771207 -0.05967747 -0.16362762 -0.30827045 0.22485892 2.88232563 6 -1917.7245 -322.5124 -73.4052 -15.3899 -2.1169 -0.1821 * p-type functions 22 11 6434586.89 984118.402 208047.195 53481.9586 16043.5143 5496.97071 2105.55550 879.814351 391.779348 182.132682 87.1893914 41.7851637 20.5668880 10.0823754 4.79891281 2.21094266 0.96973153 0.38789261 0.15515704 0.06206282 0.02482512 0.00993005 0.00002621 -0.00001323 0.00000555 -0.00000198 0.00000131 -0.00000310 0.00000401 -0.00000457 0.00000476 -0.00000736 0.00001621 0.00008890 -0.00004494 0.00001885 -0.00000671 0.00000444 -0.00001051 0.00001359 -0.00001566 0.00001676 -0.00002535 0.00004919 0.00029667 -0.00015025 0.00006303 -0.00002245 0.00001487 -0.00003526 0.00004575 -0.00005125 0.00005152 -0.00008223 0.00021060 0.00097674 -0.00049627 0.00020845 -0.00007426 0.00004908 -0.00011601 0.00014940 -0.00017683 0.00019989 -0.00028953 0.00040413 0.00326019 -0.00166418 0.00069911 -0.00024908 0.00016512 -0.00039249 0.00051204 -0.00055303 0.00050752 -0.00087318 0.00298603 0.01083899 -0.00558151 0.00235320 -0.00083857 0.00055358 -0.00130567 0.00167294 -0.00205807 0.00250164 -0.00343866 0.00232668 0.03469580 -0.01813153 0.00765586 -0.00272893 0.00181155 -0.00431698 0.00566321 -0.00589511 0.00486860 -0.00915616 0.04010467 0.10003206 -0.05386547 0.02296905 -0.00819316 0.00540517 -0.01273031 0.01625976 -0.02068128 0.02661065 -0.03535094 0.00599465 0.23438985 -0.13225773 0.05687778 -0.02030783 0.01351148 -0.03232132 0.04276434 -0.04259476 0.03028870 -0.06536567 0.37258365 0.38184766 -0.22910455 0.10069681 -0.03601241 0.02369992 -0.05552521 0.07008776 -0.09899915 0.14722970 -0.17597764 -0.26783173 0.32822642 -0.14976410 0.05743401 -0.02027381 0.01384715 -0.03467843 0.04982786 -0.00823178 -0.10476479 0.03723117 1.54306118 0.09760182 0.30869451 -0.20172240 0.07513584 -0.05172608 0.13012184 -0.18936899 0.10886765 0.12859215 0.17518087 -5.57253033 0.00257922 0.62235166 -0.45186487 0.17068795 -0.11404722 0.27385809 -0.37373884 0.77301494 -1.56258139 1.74895234 8.59719244 0.00124227 0.23619718 0.06961728 -0.04722975 0.03280000 -0.08944179 0.20115344 -1.09647703 3.34459042 -4.90323134 -7.94690284 -0.00101603 -0.02109394 0.72736343 -0.35659647 0.27880023 -0.83129135 1.52581268 -0.77733003 -3.35134569 6.32409119 5.39669482 0.00017986 -0.01654417 0.38319641 -0.19102138 0.06228722 0.28975253 -2.31835406 3.11266240 1.80208386 -5.59285500 -3.10091062 -0.00017869 -0.00208412 0.00590390 0.50146800 -0.49700548 1.35250655 0.80827063 -3.82647300 -0.08322011 4.10319977 1.61748794 0.00006018 -0.00043129 -0.01381510 0.61456783 -0.22416033 -1.14721661 1.23025827 3.21976534 -1.27019778 -3.10138130 -0.85647384 -0.00004365 -0.00014844 -0.00527307 0.10460206 0.41717758 -0.46529265 -1.99597324 -1.93930922 2.39244782 2.71684679 0.49800920 0.00002189 0.00002669 0.00094621 0.00784382 0.66421196 0.78388712 0.99661797 0.27033066 -3.01858981 -2.33502866 -0.23424525 -0.00001050 -0.00001292 -0.00050737 -0.00245253 0.06899374 0.06924018 0.13361648 0.56007899 2.29438862 1.46350512 -0.02069867 0.00000333 0.00000393 0.00015675 0.00094689 0.00140223 0.00864225 0.01934684 -0.07540876 -0.50119880 -0.30398725 0.14136689 4 -287.0775 -62.1822 -11.5848 -1.1236 * d-type functions 15 8 4270.35744 1788.90336 775.654722 344.306786 157.890582 75.0911159 36.5616592 18.1547566 8.85716066 4.23756820 1.93920437 0.73194772 0.27881497 0.08855477 0.03542190 0.00039930 -0.00019098 0.00005823 -0.00008224 0.00012169 -0.00008673 0.00001857 -0.00009571 0.00130925 -0.00061620 0.00017245 -0.00020196 0.00021635 -0.00052990 -0.00082278 -0.00121617 0.00694943 -0.00334544 0.00101764 -0.00142684 0.00208682 -0.00156991 0.00012454 -0.00187475 0.02961372 -0.01419920 0.00409496 -0.00512845 0.00628668 -0.01034315 -0.01240495 -0.02138416 0.10221826 -0.05030577 0.01516676 -0.02073124 0.02929222 -0.02668639 -0.00879748 -0.03985855 0.25193466 -0.12432792 0.03606876 -0.04547008 0.05641106 -0.09033007 -0.10525485 -0.18266428 0.39710474 -0.19090530 0.05850942 -0.08371691 0.12647856 -0.09471030 0.01029827 -0.10662462 0.32775853 -0.07415050 0.01298256 -0.00824641 0.00120703 -0.14814653 -0.33893808 -0.44539208 0.10015687 0.30649361 -0.10187772 0.11478464 -0.15752120 0.62193546 1.18832307 2.49400785 0.00552663 0.51718202 -0.20851802 0.37608686 -0.75186373 0.27173836 -1.23953642 -3.53282422 0.00084938 0.29713705 0.01912631 -0.20902346 1.21903351 -1.54588925 0.41936762 2.64713842 -0.00019064 0.04181814 0.44416169 -0.83079427 -0.12472827 1.81259552 0.34135245 -1.58786387 0.00010975 -0.00267137 0.48192731 0.37882941 -0.89008919 -1.32876943 -0.83533658 1.07286623 -0.00003916 0.00139619 0.26170045 0.58473775 0.77295633 0.38666414 1.44689914 -0.85424462 0.00001696 -0.00052558 0.02288821 0.04863496 0.07850080 0.32755606 -1.38270925 0.58374578 2 -47.2204 -6.1814 * f-type functions 11 7 182.132682 87.1893914 41.7851637 20.5668880 10.0823754 4.79891281 2.21094266 0.96973153 0.39355152 0.15742060 0.06296824 0.00284923 -0.00296424 0.00315719 -0.00382985 0.00610941 -0.00827229 0.00284349 0.01053004 -0.01116496 0.01359316 -0.01471295 0.01228171 -0.01791958 0.03936659 0.04193472 -0.04386378 0.04720669 -0.05640010 0.08771861 -0.12257833 0.05662273 0.11363177 -0.12115005 0.14601136 -0.16387299 0.15964581 -0.23610528 0.42324245 0.23891181 -0.24044010 0.24339655 -0.28912725 0.43618136 -0.49826705 -0.06557168 0.33538025 -0.26073334 0.19970594 -0.02011600 -0.57214561 1.56981341 -1.01621901 0.33272374 0.00401561 -0.43451406 0.86574462 -0.46525941 -1.50766128 1.66166807 0.23609002 0.43459736 -0.44591589 -0.51607760 1.27026278 0.63782112 -1.74454539 0.10513467 0.43870175 0.44225563 -0.47371011 -1.07742269 0.30536162 1.68785115 0.01391114 0.15666143 0.42988702 0.54873009 0.17498950 -0.95100942 -1.53891948 -0.00200190 0.02577594 0.14210594 0.34182680 0.52145115 0.85488979 0.92510286 1 -0.4913 * g-type functions 4 4 6.042490 2.416996 0.9667984 0.3867193 0.25556700 -0.62568991 0.74057183 -0.81120420 0.43768263 -0.28678284 -0.59646148 1.42120672 0.48040363 0.52225353 -0.37317771 -1.41654752 0.13805867 0.35486305 0.87549604 0.86707530 0 * h-type functions 2 2 2.900395 1.160158 0.54479022 -1.03351451 0.60292330 1.00071580 0 ************************************************************************ /Dy.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Dy Dysprosium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s remove 3 add 5, scale factor 0.4 * * 3p remove 2 add 5, scale factor 0.4 * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents optimized CASPT2 * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Dy(5Ig,f10s2) 0.000 CASPT2 1/4 * * Dy(7Hu,f9s2d) 0.000 CASPT2 1/4 * * Dy+(6Ig,f10s1) 0.000 CASPT2 1/4 * * Dy(5Ig,f10s2) 0.010 CASPT2 1/4 no active 6p * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) No spin-orbit coupling is used here * * Contraction CASPT2(Dy,5Ig) 7Hu IP(6Ig) * * MB: 6s5p3d1f -12146.49052617 0.180 5.528 * * DZP:7s6p3d2f1g -12147.12418963 0.986 5.812 * * TZP:8s7p4d3f2g1h -12147.30774443 1.221 5.829 * * QZP:9s8p5d4f3g2h -12147.35532213 1.165 5.893 * * large:12s11p8d7f4g2h -12147.37712208 1.160 5.929 * * Primitive: -12147.37895696 1.157 5.928 * * Expt (J averaged). 0.626 5.939 * * Comparison to experiment hampered by incomplete multiplet data * ************************************************************************ Options OrbitalEnergies EndOptions 66.00 5 * s-type functions, max 12 functions can be used 25 12 48703424.0 9835905.78 2507419.33 720107.291 227915.188 77972.0454 28493.1637 10994.2054 4432.76659 1855.93530 804.115628 356.717248 163.510611 77.7468785 37.8689264 18.8149364 9.17736071 4.38814536 2.00478195 0.75156290 0.30062516 0.12025006 0.04810002 0.01924001 0.00769600 0.00051062 -0.00018679 0.00008715 -0.00004197 0.00001623 -0.00000477 0.00001315 -0.00002160 0.00002850 -0.00002612 0.00005215 -0.00001374 0.00091639 -0.00033574 0.00015669 -0.00007546 0.00002917 -0.00000858 0.00002363 -0.00003881 0.00005128 -0.00004727 0.00009429 -0.00002402 0.00236982 -0.00087008 0.00040620 -0.00019563 0.00007564 -0.00002224 0.00006131 -0.00010077 0.00013283 -0.00012119 0.00024223 -0.00006536 0.00504151 -0.00185896 0.00086841 -0.00041835 0.00016172 -0.00004754 0.00013091 -0.00021500 0.00028443 -0.00026407 0.00052603 -0.00012873 0.01090246 -0.00404956 0.00189401 -0.00091246 0.00035289 -0.00010376 0.00028639 -0.00047092 0.00061916 -0.00055736 0.00111705 -0.00032353 0.02261548 -0.00850442 0.00398490 -0.00192142 0.00074263 -0.00021829 0.00060006 -0.00098470 0.00130894 -0.00124284 0.00246719 -0.00052664 0.04689622 -0.01802220 0.00847490 -0.00408667 0.00158160 -0.00046509 0.00128761 -0.00212041 0.00276791 -0.00239944 0.00484171 -0.00167121 0.09576921 -0.03819922 0.01806638 -0.00873429 0.00337470 -0.00099179 0.00271605 -0.00444871 0.00597951 -0.00596367 0.01176906 -0.00174527 0.18702809 -0.08005879 0.03831646 -0.01853919 0.00718665 -0.00211419 0.00588848 -0.00972556 0.01252010 -0.01003359 0.02053546 -0.00954762 0.31055332 -0.15174939 0.07426101 -0.03622926 0.01399717 -0.00411230 0.01117732 -0.01823945 0.02511197 -0.02753835 0.05389019 -0.00174149 0.34439942 -0.21181579 0.10826990 -0.05306712 0.02070126 -0.00609900 0.01734779 -0.02894414 0.03546611 -0.01993985 0.04405010 -0.04759857 0.16185973 -0.06452100 0.03005414 -0.01505805 0.00552152 -0.00159367 0.00298113 -0.00374778 0.01302725 -0.04801100 0.08471864 0.07999726 0.01008270 0.43261834 -0.33597759 0.18427161 -0.07218752 0.02120503 -0.05524760 0.08846365 -0.14209884 0.23341613 -0.45070996 -0.15461327 0.00324412 0.57466530 -0.63590421 0.37361716 -0.15343224 0.04557852 -0.13781894 0.23720559 -0.26273072 -0.00736144 -0.10045141 0.78261637 -0.00248632 0.15019709 0.08114765 -0.06359666 0.03339437 -0.01049085 0.05257394 -0.10483675 -0.00925251 0.63363529 -1.05106639 -1.59184920 0.00163138 0.00587647 0.91500815 -1.04227461 0.47561418 -0.14203101 0.38038991 -0.64681977 1.39977708 -2.94338705 6.95731885 1.43565732 -0.00105311 -0.00111289 0.32079411 -0.25331861 0.13200862 -0.04203827 0.19176141 -0.33030623 -0.51897772 3.91901068 -13.35336726 -0.37069649 0.00062977 0.00063454 0.00486577 1.07760000 -0.81808349 0.26539425 -1.18360413 2.47056998 -3.41971263 -1.38595391 14.26198296 -0.57476385 -0.00023431 -0.00043087 0.00376344 0.41151803 -0.41033224 0.13626068 0.38466386 -1.83682961 5.61545026 -2.08080765 -10.09574541 0.91740135 0.00005661 0.00021594 -0.00142450 -0.00265658 0.91652097 -0.38106898 1.18550874 -1.36176016 -4.63032848 4.73023987 6.46450740 -1.13599964 -0.00010589 -0.00011463 0.00057648 0.00742910 0.48350787 -0.43085190 -0.44340253 3.07056964 1.95326424 -6.74959780 -4.96513545 1.70726613 0.00004483 0.00007125 -0.00038449 -0.00384615 -0.01942043 0.22604469 -1.07254728 -1.62013597 1.31607314 7.33925895 3.55850759 -2.73023172 -0.00000908 -0.00004207 0.00022269 0.00203717 0.04117364 0.80254130 -0.13239773 -0.82657694 -2.69011341 -5.85206296 -2.07545697 4.15797349 0.00001628 0.00001783 -0.00009191 -0.00103399 -0.00227057 0.23566263 1.08074075 1.19474292 1.65953015 2.81929264 0.66603750 -4.85685643 -0.00000336 -0.00000537 0.00002816 0.00029030 0.00231050 -0.00603435 -0.06909287 -0.06570914 -0.20494624 -0.43200143 0.05054492 2.86945531 6 -1983.7591 -335.0431 -76.4889 -16.0107 -2.1760 -0.1845 * p-type functions 22 11 6873747.25 1057919.64 224119.965 57590.4869 17230.9546 5880.06430 2242.72524 933.490886 414.230948 191.936524 91.6221274 43.8611428 21.5452745 10.5469112 5.01110350 2.30220189 1.00615809 0.40246323 0.16098529 0.06439411 0.02575764 0.01030306 0.00002666 -0.00001322 0.00000626 -0.00000217 0.00000174 -0.00000310 0.00000412 -0.00000463 0.00000473 -0.00000757 0.00001656 0.00008947 -0.00004441 0.00002105 -0.00000729 0.00000586 -0.00001041 0.00001382 -0.00001570 0.00001645 -0.00002577 0.00004979 0.00029634 -0.00014736 0.00006986 -0.00002420 0.00001948 -0.00003465 0.00004610 -0.00005099 0.00005050 -0.00008312 0.00021059 0.00096719 -0.00048248 0.00022899 -0.00007935 0.00006374 -0.00011303 0.00014968 -0.00017451 0.00019217 -0.00028903 0.00040528 0.00320383 -0.00160580 0.00076224 -0.00026418 0.00021288 -0.00037961 0.00050674 -0.00054094 0.00049315 -0.00087016 0.00293475 0.01059206 -0.00535410 0.00254986 -0.00088417 0.00070936 -0.00125515 0.00165715 -0.00200660 0.00236510 -0.00338315 0.00230637 0.03382242 -0.01734906 0.00827371 -0.00287033 0.00231667 -0.00414154 0.00554898 -0.00570845 0.00471836 -0.00905369 0.03923240 0.09775736 -0.05162290 0.02484149 -0.00863138 0.00692082 -0.01222770 0.01612064 -0.02017290 0.02509745 -0.03473105 0.00575338 0.23086474 -0.12769733 0.06192917 -0.02155795 0.01744556 -0.03130606 0.04220192 -0.04157383 0.03004792 -0.06535524 0.36735684 0.38098619 -0.22389326 0.11079347 -0.03870530 0.03096556 -0.05443014 0.07137339 -0.09864379 0.14020442 -0.17571879 -0.26115955 0.33293017 -0.15241264 0.06721320 -0.02292433 0.01903911 -0.03563671 0.05014447 -0.00950035 -0.09185260 0.02887900 1.55612299 0.10085375 0.29251263 -0.21134869 0.07942482 -0.06706591 0.12652894 -0.18308254 0.10129210 0.11376015 0.17336604 -5.57145732 0.00273707 0.60300143 -0.48031630 0.18403668 -0.15121810 0.27224936 -0.39372467 0.78526473 -1.49926074 1.77863308 8.54942304 0.00126568 0.24249463 0.05368759 -0.04800893 0.04549055 -0.09403040 0.23727068 -1.12610374 3.20230672 -4.94041270 -7.87625288 -0.00075274 0.01405951 0.71825381 -0.37734966 0.37839782 -0.83289852 1.48745987 -0.69609896 -3.17813315 6.34068654 5.33284242 0.00031427 0.00187369 0.37777337 -0.19918231 0.04045255 0.37973994 -2.33432997 3.00202706 1.65971159 -5.58726301 -3.05946216 -0.00015858 -0.00062766 0.02067059 0.49696473 -0.68804394 1.23004075 0.90264391 -3.76106981 0.01354548 4.09450444 1.60127826 0.00007634 0.00032028 0.00478163 0.61274689 -0.07519176 -1.20088909 1.12887094 3.21549149 -1.34485103 -3.08820147 -0.85516829 -0.00004221 -0.00016848 -0.00217212 0.10916501 0.49911417 -0.33516687 -1.96163411 -1.95193731 2.46632747 2.68518688 0.50312190 0.00002262 0.00009305 0.00121056 0.00770242 0.53286480 0.83057532 1.01583216 0.26471943 -3.09395437 -2.29449154 -0.24862796 -0.00001084 -0.00004439 -0.00059588 -0.00205505 0.06155774 0.07822070 0.13301871 0.58059072 2.35946333 1.44634743 0.00552946 0.00000344 0.00001410 0.00018992 0.00083932 0.00036550 0.00872590 0.01962353 -0.08419957 -0.53954203 -0.32294170 0.11713574 4 -297.8573 -64.7677 -12.0416 -1.1473 * d-type functions 15 8 4432.76659 1855.93530 804.115628 356.717248 163.510611 77.7468785 37.8689264 18.8149364 9.17736071 4.38814536 2.00478195 0.75156290 0.28409153 0.08929497 0.03571798 0.00040529 -0.00019466 0.00005910 -0.00008240 0.00012196 -0.00008473 0.00000165 -0.00010168 0.00132115 -0.00062435 0.00017362 -0.00020321 0.00023420 -0.00054989 -0.00053237 -0.00126444 0.00700052 -0.00338464 0.00102541 -0.00142046 0.00208260 -0.00152534 -0.00008410 -0.00195646 0.02979034 -0.01434480 0.00411341 -0.00512371 0.00653222 -0.01056462 -0.00825536 -0.02220392 0.10285194 -0.05084729 0.01526330 -0.02064304 0.02943213 -0.02630603 -0.00774986 -0.04137282 0.25333255 -0.12556523 0.03622242 -0.04540741 0.05847198 -0.09214319 -0.07035056 -0.18950867 0.39807990 -0.19208143 0.05867513 -0.08302307 0.12587606 -0.09171499 -0.00296257 -0.11381974 0.32606805 -0.07116155 0.01177525 -0.00741375 0.00649177 -0.15906356 -0.21096184 -0.46473155 0.09839079 0.31223450 -0.10295527 0.11752781 -0.18276148 0.66307894 0.74618344 2.60128064 0.00522266 0.51695902 -0.20842942 0.36949961 -0.72012887 0.19684354 -0.66274139 -3.65118421 0.00082068 0.29235923 0.02569030 -0.21701068 1.20793867 -1.47195334 0.00857658 2.67004290 -0.00018753 0.04017088 0.44985419 -0.81737173 -0.13312085 1.76538739 0.55736150 -1.50903020 0.00010876 -0.00257837 0.48110489 0.38179704 -0.87820366 -1.31096222 -0.95121797 0.92441310 -0.00003808 0.00136356 0.25089251 0.57870432 0.77689528 0.38252443 1.54238577 -0.62066935 0.00001676 -0.00051167 0.03211638 0.05747733 0.06296428 0.32770766 -1.45272704 0.36631694 2 -49.3198 -6.4495 * f-type functions 11 7 191.936524 91.6221274 43.8611428 21.5452745 10.5469112 5.01110350 2.30220189 1.00615809 0.40632415 0.16252966 0.06501186 0.00282264 -0.00304480 0.00320732 -0.00391541 0.00587880 -0.00747446 0.00230034 0.01054334 -0.01157445 0.01375268 -0.01436845 0.01227683 -0.02022417 0.04118606 0.04227740 -0.04586565 0.04873740 -0.05833700 0.08560343 -0.11366748 0.05030467 0.11522458 -0.12726733 0.15040619 -0.16441954 0.16212350 -0.26108474 0.44912321 0.24128770 -0.25118357 0.25366062 -0.30279401 0.42873819 -0.44405396 -0.12588525 0.33641748 -0.26298914 0.17960333 0.03979829 -0.61232209 1.52402438 -0.94284920 0.33089588 0.02145490 -0.48019965 0.82856567 -0.37988987 -1.50664967 1.60464772 0.23406372 0.44728066 -0.39520092 -0.57162244 1.21579789 0.66824532 -1.70805545 0.10588540 0.42666992 0.47485034 -0.41335737 -1.09096596 0.27223684 1.66861784 0.01641108 0.13926544 0.40928466 0.57250285 0.21604291 -0.93487909 -1.53516839 -0.00020473 0.01908808 0.12171316 0.32225029 0.51830080 0.85816816 0.93196966 1 -0.4904 * g-type functions 4 4 6.670112 2.668045 1.067218 0.426887 0.24895926 -0.61348622 0.75012430 -0.81379903 0.42755061 -0.30814390 -0.58658254 1.42392910 0.48636482 0.50096055 -0.39630435 -1.41592177 0.15364251 0.37473538 0.86901535 0.86260062 0 * h-type functions 2 2 3.201654 1.280661 0.52157065 -1.04542433 0.62512412 0.98699940 0 ************************************************************************ /Ho.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Ho Holmium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s remove 3 add 5, scale factor 0.4 * * 3p remove 2 add 5, scale factor 0.4 * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents optimized CASPT2 * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Ho(4Iu,f11s2) 0.000 CASPT2 1/4 * * Ho(6Lg,f10s2d) 0.000 CASPT2 1/4 * * Ho+(5Iu,f10s1) 0.000 CASPT2 1/4 * * Ho(4Iu,f10s2) 0.010 CASPT2 1/4 * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) No spin-orbit coupling is used here * * Contraction CASPT2(Ho,4Iu) 6Lg IP(5Iu) * * MB: 6s5p3d1f -12604.96859802 0.417 5.619 * * DZP:7s6p3d2f1g -12605.68665305 1.412 5.839 * * TZP:8s7p4d3f2g1h -12605.89516647 1.703 5.891 * * QZP:9s8p5d4f3g2h -12605.95479159 1.640 5.968 * * large:12s11p8d7f4g2h -12605.98244410 1.616 6.008 * * Primitive: -12605.99191685 1.629 6.006 * * Expt (J averaged). ? 6.022 * * Comparison to experiment hampered by incomplete multiplet data * ************************************************************************ Options OrbitalEnergies EndOptions 67.00 5 * s-type functions, max 12 functions can be used 25 12 49421634.7 10063669.2 2581201.03 744311.315 236206.874 80936.0875 29599.3048 11422.6055 4603.66485 1925.97873 833.679565 369.548207 169.283367 80.4614158 39.1996508 19.4838584 9.49990708 4.53854094 2.06972027 0.77043704 0.30817481 0.12326992 0.04930797 0.01972318 0.00788927 0.00053693 -0.00019726 0.00009226 -0.00004453 0.00001719 -0.00000492 0.00001244 -0.00002345 0.00002749 -0.00002132 0.00002522 -0.00005374 0.00094824 -0.00034891 0.00016323 -0.00007879 0.00003042 -0.00000871 0.00002199 -0.00004145 0.00004866 -0.00003786 0.00004501 -0.00009554 0.00244888 -0.00090299 0.00042258 -0.00020398 0.00007877 -0.00002256 0.00005699 -0.00010747 0.00012592 -0.00009746 0.00011490 -0.00024549 0.00517297 -0.00191574 0.00089710 -0.00043317 0.00016722 -0.00004790 0.00012084 -0.00022772 0.00026766 -0.00020896 0.00024976 -0.00052792 0.01114321 -0.00415719 0.00194908 -0.00094116 0.00036351 -0.00010413 0.00026330 -0.00049676 0.00058074 -0.00044653 0.00052091 -0.00112239 0.02299166 -0.00868456 0.00407928 -0.00197144 0.00076092 -0.00021793 0.00054898 -0.00103371 0.00122012 -0.00096329 0.00117145 -0.00244492 0.04743498 -0.01831190 0.00863254 -0.00417242 0.00161271 -0.00046206 0.00117151 -0.00221341 0.00257139 -0.00194141 0.00219680 -0.00484502 0.09633198 -0.03859868 0.01830100 -0.00886802 0.00342151 -0.00097974 0.00245969 -0.00462310 0.00551048 -0.00446192 0.00563223 -0.01145898 0.18724147 -0.08049346 0.03862224 -0.01873175 0.00725256 -0.00207884 0.00529982 -0.01004200 0.01152383 -0.00838260 0.00886897 -0.02058784 0.31001204 -0.15196651 0.07454823 -0.03645234 0.01406164 -0.00402541 0.01003672 -0.01879589 0.02289034 -0.01950871 0.02638046 -0.05137159 0.34383985 -0.21141427 0.10829110 -0.05320488 0.02073639 -0.00595307 0.01547345 -0.02961239 0.03252402 -0.02037204 0.01495018 -0.04646853 0.16212074 -0.06315449 0.02907543 -0.01454743 0.00528506 -0.00148475 0.00259126 -0.00373127 0.01092915 -0.02246646 0.05287597 -0.07172370 0.01022327 0.43394152 -0.33864811 0.18630098 -0.07283360 0.02085150 -0.05004833 0.09204228 -0.12869353 0.14014987 -0.24132501 0.41374556 0.00323159 0.57368566 -0.63709205 0.37586660 -0.15439999 0.04470155 -0.12298361 0.24269204 -0.24410348 0.09311270 0.07056658 0.17262290 -0.00248310 0.14876298 0.08922148 -0.07123722 0.03723580 -0.01134708 0.04816391 -0.10930762 0.00700058 0.23981552 -0.73988986 0.84249190 0.00162360 0.00585244 0.91620549 -1.05075931 0.47837156 -0.13924543 0.34418482 -0.67202928 1.24801582 -1.63225402 3.18649957 -6.51639190 -0.00104849 -0.00117002 0.31538615 -0.23389073 0.12285541 -0.03819924 0.15518285 -0.30439834 -0.44357372 1.68469482 -4.79054310 12.81850524 0.00062976 0.00065560 0.00474916 1.08043508 -0.82566503 0.26105930 -1.03391222 2.47654164 -3.08401129 0.85052160 3.21771878 -13.90043923 -0.00023010 -0.00044352 0.00364316 0.40127454 -0.38962272 0.12619776 0.32421454 -1.83215824 4.91242960 -3.30939474 -0.16792238 10.01205583 0.00005366 0.00022595 -0.00138774 -0.00295333 0.92210078 -0.37554521 1.04909103 -1.36404977 -3.71490895 4.58783274 -2.45635148 -6.67768640 -0.00010427 -0.00011421 0.00052549 0.00725072 0.47174823 -0.41994714 -0.30424594 2.88782253 0.94795670 -4.99682303 4.65597202 5.50639217 0.00004438 0.00007284 -0.00036196 -0.00377468 -0.01811763 0.22989916 -1.01394708 -1.28042729 1.99341504 3.73543856 -6.26689382 -4.46030072 -0.00001071 -0.00004404 0.00022013 0.00199486 0.03567978 0.78910565 -0.28263384 -0.89534061 -2.55300987 -0.98755747 6.68110797 3.36383040 0.00001547 0.00001799 -0.00008473 -0.00100982 -0.00268277 0.23357290 1.04301341 0.92728328 0.86439367 -1.61349506 -5.30981551 -2.07431570 -0.00000310 -0.00000555 0.00002703 0.00028362 0.00242785 0.00948994 0.07989896 0.12234888 0.35731150 1.61067108 2.30091298 0.74612798 6 -2051.1570 -347.8855 -79.6575 -16.6532 -2.2395 -0.1874 * p-type functions 22 11 7359797.53 1139454.11 241859.285 62119.4675 18537.0632 6299.82009 2392.28381 991.755978 438.544555 202.565672 96.4481016 46.1395653 22.6231167 11.0626624 5.25030478 2.40683469 1.04810098 0.41924039 0.16769615 0.06707846 0.02683138 0.01073255 0.00002706 -0.00001346 0.00000639 -0.00000220 0.00000149 -0.00000283 0.00000269 -0.00000441 0.00000460 -0.00000785 0.00000419 0.00008988 -0.00004476 0.00002127 -0.00000733 0.00000496 -0.00000941 0.00000894 -0.00001467 0.00001554 -0.00002675 0.00001373 0.00029548 -0.00014742 0.00007006 -0.00002415 0.00001636 -0.00003105 0.00002958 -0.00004841 0.00004937 -0.00008345 0.00004676 0.00095607 -0.00047847 0.00022765 -0.00007848 0.00005309 -0.00010053 0.00009536 -0.00015688 0.00017218 -0.00030169 0.00014318 0.00314273 -0.00158039 0.00075207 -0.00025930 0.00017590 -0.00033433 0.00031954 -0.00052119 0.00050479 -0.00082856 0.00052036 0.01033123 -0.00523844 0.00250102 -0.00086270 0.00058304 -0.00110227 0.00104230 -0.00172236 0.00199211 -0.00358917 0.00152430 0.03290486 -0.01693003 0.00809390 -0.00279331 0.00189760 -0.00361337 0.00346544 -0.00563380 0.00515466 -0.00816761 0.00581573 0.09533436 -0.05046055 0.02434028 -0.00841277 0.00568289 -0.01073304 0.01012726 -0.01681525 0.02033631 -0.03759419 0.01467143 0.22691861 -0.12577216 0.06113639 -0.02117042 0.01441576 -0.02752566 0.02653018 -0.04302516 0.03677081 -0.05595172 0.04660829 0.37955217 -0.22342167 0.11081800 -0.03850969 0.02596887 -0.04888470 0.04580527 -0.07718522 0.10575098 -0.20573990 0.06129959 0.33793900 -0.15858291 0.07083119 -0.02409092 0.01675686 -0.03291547 0.03335330 -0.04957483 -0.01296046 0.09135349 0.07208682 0.10490136 0.28409220 -0.20667071 0.07731085 -0.05476093 0.10865181 -0.11118681 0.17580850 -0.03479683 -0.03257187 -0.32186970 0.00315513 0.60612775 -0.48380560 0.18439040 -0.12764753 0.24547563 -0.23813885 0.46728699 -0.94389283 2.22416300 -0.50294799 0.00126510 0.24772385 0.04630805 -0.04459383 0.03591347 -0.07825612 0.09350321 -0.36362860 1.51826951 -5.37999223 2.10652602 -0.00075262 0.01461069 0.71870708 -0.37535469 0.31205840 -0.70346589 0.84156980 -1.50778778 0.00252435 6.33504675 -3.05542515 0.00031397 0.00193677 0.38131702 -0.19936951 0.04409771 0.21692198 -0.81876173 2.79904780 -2.30584750 -4.96150496 3.01883641 -0.00015873 -0.00064071 0.02088512 0.49045684 -0.55971008 1.13135272 -0.54222143 -1.83541072 3.53395696 2.96587393 -2.58479113 0.00007700 0.00033127 0.00481306 0.61319315 -0.11073469 -0.77659190 1.38189394 -0.17280662 -3.71630056 -1.44018382 2.43298533 -0.00004259 -0.00017515 -0.00221329 0.11458155 0.38295918 -0.54544432 -0.63021492 1.69822759 3.19733918 0.33275912 -2.75057492 0.00002284 0.00009666 0.00123655 0.00721451 0.49585087 0.35675313 -0.85014484 -1.80061577 -1.84588294 0.65414626 3.20988265 -0.00001095 -0.00004614 -0.00060844 -0.00168468 0.22567081 0.40326910 0.76318679 0.62472171 0.28462819 -1.21935865 -3.13882303 0.00000347 0.00001466 0.00019407 0.00073943 0.06781539 0.15826995 0.33944213 0.26190525 0.35165172 0.83615225 1.74292720 4 -308.8628 -67.4162 -12.5134 -1.1738 * d-type functions 15 8 4603.66485 1925.97873 833.679565 369.548207 169.283367 80.4614158 39.1996508 19.4838584 9.49990708 4.53854094 2.06972027 0.77043704 0.28888120 0.08985155 0.03594062 0.00041049 -0.00019814 0.00005746 -0.00008429 0.00012194 -0.00008457 0.00001325 -0.00013480 0.00133146 -0.00063236 0.00016768 -0.00021090 0.00025234 -0.00048799 0.00062060 -0.00114060 0.00704241 -0.00342243 0.00099044 -0.00144529 0.00207490 -0.00149805 0.00034079 -0.00245725 0.02994047 -0.01449084 0.00396424 -0.00526469 0.00678193 -0.00956862 0.00996163 -0.02101532 0.10342955 -0.05140517 0.01473760 -0.02105537 0.02956246 -0.02517144 0.01207753 -0.04624131 0.25464814 -0.12687375 0.03491896 -0.04663353 0.06056604 -0.08360134 0.08529470 -0.17973381 0.39899286 -0.19338137 0.05644823 -0.08402484 0.12474028 -0.08935527 0.01808251 -0.14507660 0.32440873 -0.06831040 0.01008036 -0.00683229 0.01048006 -0.13205737 0.23432353 -0.38371822 0.09680057 0.31787943 -0.09983228 0.12460671 -0.20687239 0.58752756 -0.84863581 2.49602849 0.00515734 0.51670376 -0.19902641 0.36549835 -0.68112671 0.20040367 0.61181827 -3.59033420 0.00091983 0.28760581 0.02981704 -0.22317396 1.18451096 -1.33317107 0.28257779 2.66367427 -0.00016836 0.03854018 0.43122199 -0.80632721 -0.13816899 1.50621657 -0.94208104 -1.52272408 0.00010439 -0.00252726 0.46985513 0.33458303 -0.83964259 -0.97144816 1.26764320 0.93374841 -0.00003760 0.00131354 0.29499448 0.58540388 0.66819035 -0.05223572 -1.61305329 -0.59755886 0.00001634 -0.00050036 0.02641349 0.05945899 0.15648041 0.67326824 1.32676486 0.32647424 2 -51.4692 -6.7272 * f-type functions 11 7 202.565672 96.4481016 46.1395653 22.6231167 11.0626624 5.25030478 2.40683469 1.04810098 0.42059661 0.16823864 0.06729545 0.00278026 -0.00306578 0.00329735 -0.00395883 0.00561881 -0.00683433 0.00173195 0.01048329 -0.01174360 0.01399075 -0.01401315 0.01215998 -0.02189844 0.04357177 0.04236059 -0.04697977 0.05090944 -0.05977733 0.08302936 -0.10661822 0.04387538 0.11622019 -0.13111155 0.15603673 -0.16491258 0.16336220 -0.28113190 0.48188302 0.24281900 -0.25828978 0.26742769 -0.31353687 0.41927799 -0.39955664 -0.19227096 0.33704598 -0.26367074 0.16014749 0.09547044 -0.63774113 1.48048280 -0.87301918 0.32973128 0.03395932 -0.51661338 0.78754065 -0.30750546 -1.48549881 1.56000393 0.23309115 0.45241234 -0.35271540 -0.61983721 1.14689916 0.65499317 -1.68861018 0.10673672 0.41956085 0.49830366 -0.34064400 -1.05514482 0.29417344 1.66646724 0.01816900 0.12958774 0.38015243 0.55457183 0.19140584 -0.95576461 -1.53122233 0.00104440 0.01687272 0.11308824 0.33630216 0.55101949 0.85442696 0.91052716 1 -0.4798 * g-type functions 4 4 6.670112 2.668045 1.067218 0.426887 0.24547591 -0.60335756 0.76684445 -0.80681606 0.42314556 -0.32031314 -0.59327735 1.41977966 0.48639221 0.48292542 -0.39911711 -1.42137819 0.16516853 0.39330601 0.85385704 0.86732869 0 * h-type functions 2 2 3.201654 1.280661 0.51312251 -1.04959702 0.63306366 0.98192618 0 ************************************************************************ /Er.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Er Erbium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s remove 3 add 5, scale factor 0.4 * * 3p remove 2 add 5, scale factor 0.4 * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents optimized CASPT2 * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Er(3Hg,f12s2) 0.000 CASPT2 1/4 * * Er(5Lu,f11s2d) 0.000 CASPT2 1/4 * * Er+(4Hg,f12s1) 0.000 CASPT2 1/4 * * Er(3Hg,f12s2) 0.010 CASPT2 1/4 * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) No spin-orbit coupling is used here * * Contraction CASPT2(Er,3Hg) 5Lu IP(4Hg) * * MB: 6s5p3d1f -13074.34525499 0.338 5.682 * * DZP:7s6p3d2f1g -13075.17918688 1.709 5.921 * * TZP:8s7p4d3f2g1h -13075.41452981 2.076 5.969 * * QZP:9s8p5d4f3g2h -13075.48063599 2.029 6.049 * * large:12s11p8d7f4g2h -13075.51057488 1.999 6.084 * * Primitive: -13075.51320378 1.984 6.080 * * Expt (J averaged). ? 6.022 * * Comparison to experiment hampered by incomplete multiplet data * ************************************************************************ Options OrbitalEnergies EndOptions 68.00 5 * s-type functions, max 12 functions can be used 25 12 49289000.0 10149989.5 2625820.85 761777.638 242801.040 83441.9160 30574.2556 11810.9619 4761.32627 1991.26235 861.403109 381.592297 174.761459 83.0561699 40.4819475 20.1337438 9.81397220 4.68537972 2.13329077 0.78890272 0.31556108 0.12622443 0.05048977 0.02019591 0.00807836 0.00057094 -0.00021066 0.00009876 -0.00004775 0.00001833 -0.00000517 0.00001341 -0.00002528 0.00002986 -0.00002297 0.00002681 -0.00005665 0.00098749 -0.00036494 0.00017113 -0.00008275 0.00003177 -0.00000896 0.00002323 -0.00004378 0.00005178 -0.00003997 0.00004685 -0.00009859 0.00254763 -0.00094351 0.00044259 -0.00021402 0.00008218 -0.00002319 0.00006014 -0.00011337 0.00013380 -0.00010270 0.00011947 -0.00025326 0.00533404 -0.00198416 0.00093137 -0.00045050 0.00017294 -0.00004879 0.00012639 -0.00023813 0.00028205 -0.00021856 0.00025738 -0.00053916 0.01143989 -0.00428706 0.00201482 -0.00097463 0.00037434 -0.00010562 0.00027421 -0.00051716 0.00060883 -0.00046400 0.00053475 -0.00114412 0.02345910 -0.00890189 0.00419155 -0.00202926 0.00077884 -0.00021972 0.00056833 -0.00107002 0.00127325 -0.00099872 0.00119424 -0.00246688 0.04813497 -0.01866969 0.00882301 -0.00427219 0.00164224 -0.00046347 0.00120630 -0.00227790 0.00266290 -0.00198936 0.00223137 -0.00489796 0.09716800 -0.03912067 0.01859508 -0.00902641 0.00346333 -0.00097687 0.00251814 -0.00473361 0.00569443 -0.00459103 0.00567508 -0.01139179 0.18787761 -0.08114654 0.03903578 -0.01896783 0.00730606 -0.00206275 0.00539681 -0.01021687 0.01177867 -0.00844344 0.00891451 -0.02070407 0.30981349 -0.15245497 0.07497708 -0.03672717 0.01409261 -0.00397394 0.01017102 -0.01905985 0.02348528 -0.02002019 0.02631956 -0.05024494 0.34291023 -0.21095661 0.10829777 -0.05331160 0.02068959 -0.00585032 0.01559312 -0.02978375 0.03264523 -0.01971510 0.01482102 -0.04741242 0.16156053 -0.06053377 0.02733993 -0.01363549 0.00486824 -0.00134548 0.00233688 -0.00337868 0.01151536 -0.02443358 0.05206754 -0.06480110 0.01015606 0.43677829 -0.34281717 0.18910690 -0.07361617 0.02076252 -0.05115254 0.09446909 -0.13516528 0.14892614 -0.24178396 0.39774697 0.00321223 0.57166852 -0.63770098 0.37774560 -0.15491886 0.04417220 -0.12441170 0.24442828 -0.24131347 0.07819464 0.07039035 0.20530771 -0.00248170 0.14635700 0.10051899 -0.08147414 0.04215940 -0.01257396 0.05202632 -0.11432742 -0.00379876 0.27680681 -0.73290338 0.73481840 0.00166760 0.00576948 0.91713501 -1.05925282 0.48037826 -0.13774085 0.35075096 -0.69069535 1.32320992 -1.76049727 3.21297860 -6.28945697 -0.00103244 -0.00124558 0.30864073 -0.21096103 0.11171225 -0.03424012 0.14191497 -0.26425528 -0.59171191 1.97210073 -4.94807601 12.54149056 0.00056418 0.00071112 0.00426630 1.08292817 -0.83255804 0.25894725 -1.04490248 2.47756897 -2.95882804 0.46211266 3.54191441 -13.68457693 -0.00025462 -0.00044473 0.00333762 0.39008737 -0.36706916 0.11719303 0.36333899 -1.90570620 4.89935310 -2.99791941 -0.55345569 9.89591474 0.00011352 0.00021176 -0.00111235 -0.00345228 0.92687988 -0.37277734 1.02658526 -1.26548312 -3.84555176 4.48796333 -2.06800313 -6.67507908 -0.00006814 -0.00012794 0.00058838 0.00690730 0.45829542 -0.40958116 -0.31931857 2.83137104 1.15431867 -5.15071557 4.27439079 5.59815598 0.00004013 0.00007605 -0.00034619 -0.00366692 -0.01625073 0.22756645 -0.99101728 -1.27726927 1.84844806 4.09626325 -5.96931297 -4.58864099 -0.00002229 -0.00004212 0.00017964 0.00196618 0.03249213 0.78715787 -0.29620545 -0.88637738 -2.53144476 -1.39767723 6.54198853 3.49428917 0.00001045 0.00001992 -0.00009071 -0.00096913 -0.00234292 0.23523785 1.04823632 0.92797768 0.93688228 -1.32407151 -5.33392214 -2.17529033 -0.00000302 -0.00000574 0.00002543 0.00027548 0.00218504 0.00918621 0.07815158 0.11886617 0.29533364 1.50882360 2.36304608 0.79011077 6 -2119.8197 -360.9232 -82.7892 -17.1983 -2.1954 -0.1613 * p-type functions 22 11 7808641.11 1218475.47 259441.141 66665.6111 19857.3045 6725.19955 2543.77788 1050.67208 463.071043 213.260921 101.294699 48.4261072 23.7037886 11.5790033 5.49016739 2.51193194 1.08996679 0.43598671 0.17439468 0.06975787 0.02790315 0.01116126 0.00002763 -0.00001379 0.00000656 -0.00000225 0.00000157 -0.00000294 0.00000278 -0.00000453 0.00000473 -0.00000789 0.00000454 0.00009070 -0.00004531 0.00002158 -0.00000740 0.00000516 -0.00000965 0.00000913 -0.00001488 0.00001579 -0.00002655 0.00001476 0.00029596 -0.00014813 0.00007056 -0.00002420 0.00001689 -0.00003161 0.00002997 -0.00004870 0.00004979 -0.00008241 0.00004948 0.00094930 -0.00047658 0.00022728 -0.00007794 0.00005432 -0.00010148 0.00009584 -0.00015670 0.00017206 -0.00029406 0.00015275 0.00309629 -0.00156208 0.00074509 -0.00025558 0.00017857 -0.00033480 0.00031834 -0.00051516 0.00050066 -0.00080686 0.00053606 0.01011835 -0.00514616 0.00246260 -0.00084507 0.00058829 -0.00109750 0.00103360 -0.00169894 0.00196497 -0.00344696 0.00162424 0.03212885 -0.01658089 0.00794523 -0.00272797 0.00190874 -0.00358506 0.00341970 -0.00551102 0.00505657 -0.00788388 0.00587672 0.09323471 -0.04946614 0.02391319 -0.00822234 0.00572121 -0.01066307 0.01002309 -0.01656650 0.02003835 -0.03602506 0.01575737 0.22342800 -0.12409969 0.06045362 -0.02082643 0.01460639 -0.02750660 0.02635897 -0.04233169 0.03629014 -0.05452632 0.04688234 0.37819021 -0.22299017 0.11083786 -0.03831586 0.02661865 -0.04946503 0.04622584 -0.07769003 0.10604305 -0.19992041 0.06999519 0.34231785 -0.16394436 0.07399124 -0.02508635 0.01795051 -0.03467801 0.03468189 -0.05051882 -0.01119534 0.08148500 0.06619119 0.10855656 0.27680091 -0.20271815 0.07549598 -0.05511791 0.10777278 -0.10929500 0.16864768 -0.02796599 -0.03604157 -0.29724613 0.00355576 0.60883785 -0.48690534 0.18458509 -0.13185218 0.25068395 -0.24401129 0.48019571 -0.96089050 2.19464214 -0.62963101 0.00125761 0.25215131 0.04043511 -0.04185387 0.03542222 -0.07726510 0.09563825 -0.37486553 1.53770384 -5.26281583 2.34823881 -0.00074867 0.01504972 0.71913358 -0.37347961 0.32114744 -0.71308496 0.84822007 -1.48675803 -0.02717521 6.15401057 -3.31953708 0.00031205 0.00198740 0.38404596 -0.19884145 0.04064439 0.22956240 -0.84329560 2.76955482 -2.25971352 -4.77774302 3.22485627 -0.00015794 -0.00065267 0.02105189 0.48458201 -0.56988548 1.12462134 -0.50356237 -1.82391070 3.49524652 2.82030590 -2.72644696 0.00007718 0.00034166 0.00482793 0.61295333 -0.10179814 -0.78052668 1.35687926 -0.16474019 -3.69161552 -1.31587216 2.53212070 -0.00004270 -0.00018114 -0.00224056 0.11986018 0.38023113 -0.53920038 -0.62908214 1.68459971 3.16226200 0.19250532 -2.80977234 0.00002293 0.00009997 0.00125472 0.00693474 0.49177295 0.36416583 -0.84063158 -1.78132136 -1.79305656 0.81276687 3.21681049 -0.00001099 -0.00004774 -0.00061757 -0.00137450 0.22713671 0.39809562 0.74713197 0.59950131 0.23485420 -1.36150598 -3.09447616 0.00000349 0.00001518 0.00019701 0.00064484 0.06767419 0.15840547 0.35183812 0.27931710 0.37363925 0.90691278 1.69778479 4 -319.9747 -70.0056 -12.8828 -1.1059 * d-type functions 15 8 4761.32627 1991.26235 861.403109 381.592297 174.761459 83.0561699 40.4819475 20.1337438 9.81397220 4.68537972 2.13329077 0.78890272 0.29335810 0.09026527 0.03610611 0.00041853 -0.00020287 0.00005719 -0.00008659 0.00012669 -0.00008132 0.00001529 -0.00015897 0.00134860 -0.00064315 0.00016556 -0.00021799 0.00028060 -0.00053702 0.00060188 -0.00105432 0.00712427 -0.00347715 0.00097857 -0.00147475 0.00214524 -0.00143961 0.00036118 -0.00281350 0.03022202 -0.01468982 0.00390310 -0.00539757 0.00728958 -0.01021483 0.00969515 -0.02016601 0.10431687 -0.05208154 0.01451871 -0.02146554 0.03073960 -0.02494476 0.01203440 -0.04957124 0.25639338 -0.12829342 0.03429321 -0.04766123 0.06477134 -0.08878896 0.08287464 -0.17219226 0.39994066 -0.19448391 0.05523665 -0.08487756 0.12766357 -0.08424232 0.01835367 -0.16715048 0.32223146 -0.06473886 0.00847633 -0.00560637 0.01462840 -0.15003409 0.22269537 -0.31850982 0.09486604 0.32392727 -0.09870791 0.13086129 -0.24196110 0.66380862 -0.83817836 2.40229879 0.00494449 0.51610244 -0.19357692 0.36234704 -0.65949143 0.06780464 0.65835613 -3.52790801 0.00094663 0.28252109 0.03562989 -0.23437607 1.21416143 -1.23032205 0.18259558 2.64530925 -0.00015883 0.03693069 0.42221078 -0.79356599 -0.18998381 1.49808783 -0.83256038 -1.52141042 0.00010171 -0.00244034 0.46206726 0.31009978 -0.80380440 -1.03476703 1.18317125 0.93706063 -0.00003692 0.00126282 0.30906441 0.57399635 0.65288832 0.02006935 -1.59760556 -0.60235169 0.00001600 -0.00048406 0.04210153 0.07700251 0.13394751 0.62121290 1.34850724 0.32834897 3 -53.5465 -6.9004 -0.0782 * f-type functions 11 7 213.260921 101.294699 48.4261072 23.7037886 11.5790033 5.49016739 2.51193194 1.08996679 0.43487286 0.17394914 0.06957965 0.00274521 -0.00306785 0.00336339 -0.00404349 0.00548219 -0.00633575 0.00097073 0.01043969 -0.01183529 0.01415314 -0.01399580 0.01227167 -0.02460800 0.04574993 0.04247529 -0.04773622 0.05268105 -0.06183542 0.08222857 -0.10205758 0.03473993 0.11723970 -0.13395520 0.16057927 -0.16884901 0.16758586 -0.31303633 0.51130579 0.24429932 -0.26348542 0.27815481 -0.32582842 0.41293305 -0.34704863 -0.29036044 0.33747198 -0.26345915 0.14197467 0.14596104 -0.67994960 1.46678034 -0.72577434 0.32853982 0.04397744 -0.53838122 0.75808446 -0.21622743 -1.53830998 1.43424434 0.23227166 0.45421675 -0.32161652 -0.66462553 1.07829159 0.74304487 -1.61941378 0.10771322 0.41394510 0.50810260 -0.28113853 -1.05099881 0.20845525 1.65632618 0.01983478 0.12511579 0.36292442 0.54657027 0.21585956 -0.89391046 -1.55974452 0.00192166 0.01673153 0.10658648 0.32860131 0.55282264 0.82592172 0.93481217 1 -0.3882 * g-type functions 4 4 8.049175 3.219670 1.287868 0.515147 0.24238763 -0.59182358 0.77742406 -0.80616755 0.41940316 -0.33198499 -0.58629508 1.42110878 0.48519247 0.46277145 -0.41527594 -1.42386123 0.17688950 0.41435642 0.84506580 0.86381883 0 * h-type functions 2 2 3.863604 1.545441 0.51304166 -1.04963629 0.63313939 0.98187708 0 ************************************************************************ /Tm.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Tm Thulium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s,4f (5d) orbitals. 5s,5p correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s remove 3 add 5, scale factor 0.4 * * 3p remove 2 add 5, scale factor 0.4 * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents optimized CASPT2 * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Tm(2Fu,f13s2) 0.000 CASPT2 1/4 * * Tm(4Kg,f12s2d) 0.000 CASPT2 1/4 * * Tm+(3Fu,f13s1) 0.000 CASPT2 1/4 * * Tm(2Fu,f13s2) 0.010 CASPT2 1/4 * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) No spin-orbit coupling is used here * * Contraction CASPT2(Tm,2Fu) 4Kg? IP(3Fu) * * MB: 6s5p3d1f -13554.83570968 1.589 5.769 * * DZP:7s6p3d2f1g -13555.76470638 2.801 6.006 * * TZP:8s7p4d3f2g1h -13556.02059478 3.258 6.042 * * QZP:9s8p5d4f3g2h -13556.09364694 3.159 6.125 * * large:12s11p8d7f4g2h -13556.12610205 3.110 6.169 * * Primitive: -13556.12931585 3.004 6.170 * * Expt (J averaged). ? 6.184 * * Comparison to experiment hampered by incomplete multiplet data * ************************************************************************ Options OrbitalEnergies EndOptions 69.00 5 * s-type functions, max 12 functions can be used 25 12 49835120.7 10348915.3 2694533.44 785150.402 250998.971 86419.2188 31697.2861 12248.6446 4936.35856 2062.97658 891.613809 394.659935 180.641641 85.8206028 41.8386398 20.8163778 10.1424464 4.83822122 2.19911651 0.80795193 0.32318077 0.12927230 0.05170892 0.02068356 0.00827342 0.00060160 -0.00022294 0.00010476 -0.00005074 0.00001942 -0.00000540 0.00001504 -0.00002654 0.00003201 -0.00002408 0.00002839 -0.00005943 0.00102307 -0.00037975 0.00017848 -0.00008646 0.00003310 -0.00000921 0.00002562 -0.00004519 0.00005458 -0.00004121 0.00004878 -0.00010166 0.00263665 -0.00098077 0.00046112 -0.00022339 0.00008552 -0.00002379 0.00006625 -0.00011691 0.00014086 -0.00010574 0.00012431 -0.00026104 0.00547888 -0.00204708 0.00096311 -0.00046669 0.00017863 -0.00004970 0.00013819 -0.00024376 0.00029483 -0.00022347 0.00026563 -0.00055093 0.01170489 -0.00440600 0.00207550 -0.00100581 0.00038519 -0.00010718 0.00029868 -0.00052726 0.00063355 -0.00047218 0.00055047 -0.00116712 0.02387065 -0.00909930 0.00429446 -0.00208283 0.00079705 -0.00022173 0.00061563 -0.00108541 0.00131936 -0.00101232 0.00121999 -0.00249358 0.04873229 -0.01898864 0.00899488 -0.00436347 0.00167251 -0.00046546 0.00130052 -0.00229792 0.00274022 -0.00200142 0.00227699 -0.00495793 0.09782453 -0.03956794 0.01885243 -0.00916788 0.00350711 -0.00097550 0.00269895 -0.00475315 0.00584605 -0.00461214 0.00572829 -0.01135862 0.18823442 -0.08165889 0.03937694 -0.01917000 0.00736333 -0.00205003 0.00575856 -0.01019450 0.01197267 -0.00838165 0.00902458 -0.02084170 0.30938265 -0.15275336 0.07529837 -0.03695093 0.01413451 -0.00393048 0.01079518 -0.01896976 0.02394682 -0.01999646 0.02627792 -0.04935948 0.34222605 -0.21050127 0.10827380 -0.05340217 0.02067294 -0.00576428 0.01650568 -0.02941925 0.03266256 -0.01910009 0.01504115 -0.04831184 0.16155873 -0.05869920 0.02605414 -0.01295125 0.00456003 -0.00124119 0.00219788 -0.00312323 0.01209734 -0.02490973 0.05091488 -0.05916219 0.01023357 0.43861029 -0.34597124 0.19134556 -0.07422786 0.02064493 -0.05455950 0.09502758 -0.14051190 0.15142886 -0.24098606 0.38455536 0.00320144 0.57028770 -0.63841860 0.37957890 -0.15546487 0.04370643 -0.13251963 0.24168104 -0.23817884 0.06980210 0.06557627 0.23364900 -0.00247937 0.14457774 0.10979340 -0.09023726 0.04637700 -0.01358508 0.05909825 -0.11591319 -0.01393842 0.28978470 -0.71844271 0.64592348 0.00166555 0.00573356 0.91781928 -1.06661197 0.48190854 -0.13621857 0.37440415 -0.69745377 1.38778341 -1.80503545 3.21411128 -6.10705154 -0.00102776 -0.00130837 0.30291878 -0.19057653 0.10173252 -0.03080056 0.13792406 -0.22075739 -0.72636839 2.11621951 -5.01701199 12.31702425 0.00055955 0.00074363 0.00405832 1.08464739 -0.83775517 0.25646752 -1.12470320 2.43235066 -2.82677734 0.20834497 3.69101046 -13.50022189 -0.00025126 -0.00045405 0.00318157 0.38003189 -0.34586128 0.10862746 0.45982924 -1.93508731 4.85239727 -2.74259901 -0.72829425 9.78354805 0.00011183 0.00021557 -0.00104459 -0.00365863 0.92901145 -0.36717761 1.02172898 -1.16963874 -3.91952234 4.33892410 -1.90032807 -6.65376510 -0.00006759 -0.00013106 0.00055240 0.00673055 0.44556324 -0.39669728 -0.39345488 2.76868017 1.29305785 -5.14866961 4.12042307 5.65058142 0.00003990 0.00007806 -0.00032487 -0.00358085 -0.01399995 0.21255194 -0.92164339 -1.27051737 1.74713879 4.21992651 -5.84900385 -4.65998347 -0.00002218 -0.00004331 0.00017271 0.00192477 0.03143665 0.78162769 -0.32364276 -0.91742980 -2.50159615 -1.55579188 6.47165583 3.55846481 0.00001040 0.00002048 -0.00008473 -0.00094702 -0.00102193 0.24864465 1.04742492 0.97135945 0.97184296 -1.21962463 -5.32435645 -2.21965569 -0.00000300 -0.00000590 0.00002400 0.00026910 0.00195758 0.00852306 0.07032818 0.11078181 0.25391590 1.47895118 2.38072938 0.80856656 6 -2190.0629 -374.4713 -86.2016 -17.9749 -2.3751 -0.1939 * p-type functions 22 11 8274208.59 1299102.68 277227.282 71233.8073 21175.1386 7146.52948 2692.54654 1108.04228 486.760919 223.505646 105.893198 50.5687774 24.7083955 12.0525567 5.70486154 2.60296653 1.12564523 0.45025809 0.18010323 0.07204129 0.02881651 0.01152660 0.00002824 -0.00001414 0.00000674 -0.00000230 0.00000162 -0.00000306 0.00000285 -0.00000465 0.00000485 -0.00000786 0.00000489 0.00009178 -0.00004599 0.00002195 -0.00000748 0.00000527 -0.00000995 0.00000925 -0.00001514 0.00001603 -0.00002616 0.00001583 0.00029753 -0.00014938 0.00007130 -0.00002432 0.00001715 -0.00003239 0.00003016 -0.00004918 0.00005025 -0.00008094 0.00005208 0.00094690 -0.00047685 0.00022787 -0.00007772 0.00005473 -0.00010317 0.00009576 -0.00015733 0.00017207 -0.00028475 0.00016331 0.00306674 -0.00155207 0.00074186 -0.00025311 0.00017869 -0.00033796 0.00031540 -0.00051191 0.00049794 -0.00078418 0.00054786 0.00996718 -0.00508463 0.00243814 -0.00083212 0.00058534 -0.00110192 0.00102039 -0.00168703 0.00194120 -0.00328791 0.00174484 0.03155530 -0.01633431 0.00784330 -0.00267862 0.00189386 -0.00358781 0.00335753 -0.00542124 0.00498063 -0.00761863 0.00586283 0.09166487 -0.04875469 0.02361605 -0.00807563 0.00567778 -0.01067919 0.00987425 -0.01643041 0.01976309 -0.03423909 0.01712356 0.22086116 -0.12295737 0.06001539 -0.02056548 0.01457484 -0.02768093 0.02600859 -0.04180010 0.03592039 -0.05324463 0.04620498 0.37737926 -0.22291993 0.11101381 -0.03816282 0.02679006 -0.05025805 0.04627098 -0.07846412 0.10599901 -0.19161466 0.08111710 0.34568735 -0.16784641 0.07628402 -0.02576731 0.01862471 -0.03619826 0.03517460 -0.05054436 -0.00970969 0.06977462 0.05281461 0.11109010 0.27295141 -0.20109045 0.07456120 -0.05504481 0.10843153 -0.10713578 0.16275320 -0.02418135 -0.02826230 -0.25392755 0.00381705 0.61121138 -0.48982194 0.18458415 -0.13332504 0.25641918 -0.24755652 0.49499553 -0.97180264 2.12432494 -0.78944142 0.00124220 0.25382307 0.04057822 -0.04166669 0.03595787 -0.08056052 0.10229172 -0.40078736 1.56071966 -5.08439199 2.62620632 -0.00073882 0.01506139 0.72114701 -0.37281728 0.32448432 -0.72563481 0.83972909 -1.44750416 -0.07535283 5.92489138 -3.60318190 0.00030802 0.00199410 0.38249821 -0.19422865 0.03283746 0.25369799 -0.85491215 2.73793216 -2.19597405 -4.57871499 3.42751333 -0.00015609 -0.00065569 0.02032397 0.48209243 -0.56570495 1.11457702 -0.46861210 -1.82256818 3.45440001 2.68196900 -2.84588288 0.00007674 0.00034602 0.00491939 0.61018906 -0.09990772 -0.78950987 1.32895545 -0.15110660 -3.68400605 -1.20621711 2.59295963 -0.00004253 -0.00018385 -0.00229821 0.12337354 0.37298745 -0.52945863 -0.62222324 1.67425323 3.16480434 0.06859372 -2.82101762 0.00002284 0.00010146 0.00128870 0.00664344 0.49735762 0.36784225 -0.83862962 -1.77143247 -1.79276485 0.96148037 3.18210666 -0.00001095 -0.00004846 -0.00063411 -0.00109572 0.22559626 0.39060459 0.74377025 0.59205791 0.23483345 -1.50642272 -3.03180730 0.00000347 0.00001541 0.00020229 0.00055803 0.06738228 0.15734371 0.35966290 0.28194321 0.37079260 0.98499267 1.65325083 4 -331.5017 -72.8511 -13.4760 -1.2325 * d-type functions 15 8 4936.35856 2062.97658 891.613809 394.659935 180.641641 85.8206028 41.8386398 20.8163778 10.1424464 4.83822122 2.19911651 0.80795193 0.29792870 0.09064039 0.03625615 0.00042453 -0.00020637 0.00006018 -0.00008957 0.00012852 -0.00008004 0.00001509 -0.00017800 0.00136081 -0.00065086 0.00017330 -0.00022139 0.00030541 -0.00056434 0.00062914 -0.00096620 0.00717711 -0.00351358 0.00102303 -0.00151556 0.00216728 -0.00141050 0.00035339 -0.00308688 0.03040812 -0.01482499 0.00407408 -0.00549242 0.00768013 -0.01057766 0.01009655 -0.01917916 0.10497885 -0.05258142 0.01516585 -0.02200715 0.03130545 -0.02487004 0.01223791 -0.05192443 0.25783327 -0.12941265 0.03577671 -0.04849267 0.06805606 -0.09177917 0.08618262 -0.16378436 0.40088466 -0.19537041 0.05743721 -0.08695642 0.12823259 -0.08156553 0.01714481 -0.18517465 0.32053764 -0.06156264 0.00769093 -0.00331994 0.02030451 -0.15913450 0.23189948 -0.25737927 0.09315090 0.32924958 -0.10400095 0.13492548 -0.27966209 0.71399053 -0.90426927 2.29655748 0.00458255 0.51555046 -0.20044452 0.37271917 -0.61995435 -0.03346325 0.80773476 -3.44594965 0.00086770 0.27808411 0.04473304 -0.27382535 1.23849935 -1.13722301 0.01028834 2.61993244 -0.00016251 0.03555402 0.44710881 -0.78046683 -0.28839439 1.47070177 -0.69054937 -1.53045026 0.00010108 -0.00234912 0.46452498 0.37913563 -0.72282677 -1.08121492 1.08160110 0.96544210 -0.00003613 0.00122198 0.28097858 0.55809371 0.67051853 0.11744652 -1.55401967 -0.65286607 0.00001580 -0.00047203 0.02931165 0.05707615 0.11602311 0.57437260 1.35620081 0.37329007 2 -55.8642 -7.2914 * f-type functions 11 7 223.505646 105.893198 50.5687774 24.7083955 12.0525567 5.70486154 2.60296653 1.12564523 0.44696737 0.17878694 0.07151477 0.00273015 -0.00310683 0.00340246 -0.00411120 0.00544208 -0.00577423 0.00052516 0.01047427 -0.01208223 0.01424214 -0.01404269 0.01269536 -0.02683014 0.04758226 0.04284274 -0.04903732 0.05399153 -0.06360708 0.08279302 -0.09620459 0.02994545 0.11879926 -0.13820824 0.16399981 -0.17256178 0.17516244 -0.33855661 0.53616982 0.24653893 -0.27026658 0.28549767 -0.33339209 0.40915713 -0.28566518 -0.36810685 0.33845510 -0.26270539 0.12085544 0.19129693 -0.73078075 1.41790630 -0.61572499 0.32698206 0.05853315 -0.55759203 0.72178093 -0.12161236 -1.55192856 1.34219631 0.23045243 0.45837282 -0.28440156 -0.68728734 1.01532898 0.80650531 -1.56412391 0.10818005 0.40416820 0.51228580 -0.24823437 -1.05913634 0.13614809 1.63485401 0.02117103 0.11866061 0.35437534 0.55895188 0.25928901 -0.84989411 -1.56539299 0.00246024 0.01615048 0.09937621 0.30847777 0.53400928 0.82283796 0.95245488 1 -0.5053 * g-type functions 4 4 8.920830 3.568332 1.427332 0.5709331 0.23618377 -0.57223114 0.77930403 -0.82021644 0.41446322 -0.35263112 -0.54953070 1.43223287 0.48530879 0.43601587 -0.46131489 -1.41808288 0.19131650 0.44253670 0.84639006 0.84527235 0 * h-type functions 2 2 4.281998 1.712799 0.50297772 -1.05449603 0.64250266 0.97577599 0 ************************************************************************ /Yb.ano-rcc.Roos.25s22p15d11f4g2h.11s10p8d7f4g2h. B. O. Roos Preliminary basis set (unpublished) ************************************************************************ * Yb Ytterbium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s and 6p orbitals. 4f correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d7f * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents 4/3 times f * * 2h functions added with exp 1.2*g * * * * Contraction: State Field Method Weight * * Yb(1S,s2p0) 0.000 CASPT2 1/4 * * Yb(3P,s1p1) 0.000 CASPT2 1/4 * * Yb+(2S,s1) 0.000 CASPT2 1/4 * * Yb(1S,s2p0) 0.005 CASPT2 1/4 * * * * Contraction range: 6s5p2d1f - 11s10p8d7f4g2h * * Results(eV) * * Contraction CASPT2(Yb,1S) 3P IP * * MB: 6s5p2d1f -14046.47157780 1.945 5.746 * * DZP:7s6p3d2f1g -14047.45053168 2.268 5.911 * * TZP:8s7p4d3f2g -14047.68607774 2.279 6.065 * * QZP:9s8p5d4f3g -14047.76621198 2.337 6.139 * * large:11s10p8d7f4g -14047.80501282 2.350 6.185 * * Primitive: -14047.80959201 2.352 6.187 * * Expt (J averaged). 2.34(a) 6.26 * * (a) Adding SO gives: 2.20(2.14), 2.27(2.23), 2,41(2,44) for J=0,1,2. * ************************************************************************ Options OrbitalEnergies EndOptions 70.00 5 * s-type ANO's (max 11 functions can be used) 25 11 49934253.3 10471742.5 2747395.91 804886.205 258307.400 89168.3545 32759.5992 12669.4607 5106.32882 2132.99401 921.188668 407.447987 186.425456 88.5472069 43.1802249 21.4929947 10.4678731 4.98946975 2.26419340 0.82666601 0.30220447 0.09088060 0.03314127 0.01325651 0.00530260 0.00063755 -0.00023731 0.00011175 -0.00005422 0.00002066 -0.00000515 0.00000765 -0.00002970 0.00003485 -0.00002710 0.00006051 0.00106339 -0.00039647 0.00018675 -0.00009062 0.00003452 -0.00000860 0.00001278 -0.00004961 0.00005834 -0.00004561 0.00010145 0.00273861 -0.00102323 0.00048214 -0.00023397 0.00008914 -0.00002222 0.00003300 -0.00012818 0.00015025 -0.00011642 0.00026072 0.00564209 -0.00211755 0.00099845 -0.00048465 0.00018463 -0.00004602 0.00006834 -0.00026523 0.00031256 -0.00024567 0.00054404 0.01200374 -0.00453906 0.00214291 -0.00104029 0.00039646 -0.00009884 0.00014680 -0.00057046 0.00066611 -0.00051066 0.00115339 0.02433414 -0.00931904 0.00440800 -0.00214158 0.00081575 -0.00020329 0.00030189 -0.00117061 0.00138897 -0.00111129 0.00243006 0.04941735 -0.01934661 0.00918524 -0.00446377 0.00170233 -0.00042451 0.00063063 -0.00245452 0.00283515 -0.00210766 0.00486466 0.09862104 -0.04008115 0.01914090 -0.00932412 0.00355134 -0.00088472 0.00131374 -0.00508325 0.00612960 -0.00510552 0.01089177 0.18879962 -0.08228256 0.03977048 -0.01939755 0.00741070 -0.00184911 0.00274776 -0.01073217 0.01212095 -0.00841841 0.02031736 0.30910869 -0.15318058 0.07568124 -0.03720137 0.01417580 -0.00352970 0.00524066 -0.02018503 0.02521726 -0.02275043 0.04648413 0.34134698 -0.20999500 0.10821720 -0.05347748 0.02056577 -0.00514259 0.00764988 -0.03026429 0.03133529 -0.01553859 0.04721466 0.16114866 -0.05621876 0.02436637 -0.01204155 0.00428899 -0.00103049 0.00150683 -0.00436130 0.01739520 -0.03901784 0.05322593 0.01021590 0.44118405 -0.34984701 0.19395230 -0.07520224 0.01870446 -0.02780255 0.10480019 -0.15949123 0.19695902 -0.35663114 0.00319219 0.56836488 -0.63868236 0.38124562 -0.15470319 0.03906309 -0.05841169 0.23982330 -0.19260213 -0.03762177 -0.13929800 -0.00247114 0.14231893 0.12078010 -0.10068898 0.04894457 -0.01304394 0.01944348 -0.09281225 -0.15375695 0.62260935 -1.19376841 0.00165187 0.00566615 0.91808357 -1.07313128 0.48681972 -0.12289929 0.18759608 -0.76007551 1.64742432 -2.58023768 7.17048133 -0.00100719 -0.00134403 0.29633470 -0.16874674 0.08169177 -0.02317660 0.03634845 -0.23658124 -0.91573242 3.29060058 -13.29809142 0.00053635 0.00073623 0.00405243 1.08563110 -0.82394717 0.22753839 -0.39610296 2.51818115 -2.91080477 -1.06186288 13.61161017 -0.00022890 -0.00042907 0.00291743 0.36962841 -0.34928512 0.09729235 -0.04895560 -1.84435645 5.11271011 -1.61358346 -8.87525738 0.00008643 0.00017467 -0.00081315 -0.00244121 0.96956678 -0.34185412 0.58668019 -1.33354866 -4.26027629 2.97201119 4.65640545 -0.00003904 -0.00007691 0.00029878 0.00389242 0.43508010 -0.39997994 0.37181990 2.67212043 2.24830598 -3.41166276 -2.67859612 0.00001969 0.00003961 -0.00015358 -0.00182069 -0.03748116 0.55237713 -2.07113109 -1.70529654 0.11393078 4.16206687 1.76360933 -0.00001335 -0.00002684 0.00010284 0.00123277 0.02733763 0.72577864 1.26932554 0.30134393 -1.79436374 -4.96365858 -1.40039556 0.00000732 0.00001475 -0.00005653 -0.00067649 -0.01447167 -0.03985697 0.41717083 0.39388341 1.71365500 3.38093224 0.65067639 -0.00000223 -0.00000450 0.00001724 0.00020665 0.00442904 0.02174120 -0.03189153 -0.04840587 -0.34642270 -0.66946229 -0.00558511 6 -2261.6106 -388.2276 -89.5787 -18.6425 -2.4342 -0.1958 * p-type ANO's (max 10 functions can be used) 22 10 8732312.70 1381356.89 295685.837 76022.1674 22564.4456 7591.73895 2849.72037 1168.58733 511.741695 234.316158 110.759316 52.8500755 25.7815734 12.5616338 5.93887444 2.70390784 1.16528187 0.46027490 0.16249325 0.06499730 0.02599892 0.01039956 0.00002893 -0.00001452 0.00000694 -0.00000234 0.00000054 -0.00000128 0.00000339 -0.00000445 0.00000578 -0.00000808 0.00009298 -0.00004673 0.00002234 -0.00000752 0.00000173 -0.00000413 0.00001093 -0.00001436 0.00001900 -0.00002605 0.00029939 -0.00015076 0.00007209 -0.00002426 0.00000558 -0.00001334 0.00003523 -0.00004602 0.00005861 -0.00008381 0.00094516 -0.00047738 0.00022852 -0.00007691 0.00001766 -0.00004225 0.00011199 -0.00014792 0.00020259 -0.00026893 0.00303880 -0.00154257 0.00073864 -0.00024866 0.00005720 -0.00013686 0.00036051 -0.00046740 0.00056342 -0.00084548 0.00981967 -0.00502382 0.00241317 -0.00081261 0.00018651 -0.00044599 0.00118582 -0.00158000 0.00228638 -0.00291714 0.03098605 -0.01608588 0.00773778 -0.00260745 0.00060031 -0.00143656 0.00377423 -0.00485266 0.00546218 -0.00863895 0.09007296 -0.04802046 0.02329897 -0.00786072 0.00180328 -0.00431146 0.01149569 -0.01544835 0.02345973 -0.02919856 0.21815015 -0.12170624 0.05950396 -0.02011854 0.00463684 -0.01109965 0.02908406 -0.03706501 0.03836484 -0.06487051 0.37627823 -0.22263128 0.11103969 -0.03765965 0.00862675 -0.02062182 0.05544068 -0.07630469 0.13067704 -0.15272943 0.34910734 -0.17191292 0.07868313 -0.02625747 0.00611934 -0.01471285 0.03658570 -0.03828398 -0.03261687 -0.02785532 0.11396556 0.26788631 -0.19851567 0.07265217 -0.01702852 0.04072071 -0.10019122 0.10396858 0.07684280 0.04116173 0.00414918 0.61336215 -0.49216943 0.18290207 -0.04185922 0.10151201 -0.30110930 0.51302976 -1.36728421 2.30036977 0.00122402 0.25653320 0.03794922 -0.03998323 0.00860517 -0.01656204 0.06942259 -0.29005966 2.07634008 -5.62835568 -0.00072733 0.01537671 0.72124561 -0.36699827 0.08967202 -0.24898714 0.87209109 -1.45899591 -0.26932724 6.74367168 0.00029545 0.00205617 0.38339010 -0.19113393 0.04156172 -0.06170445 -0.37890133 2.18358629 -2.29596953 -5.47292469 -0.00014414 -0.00062479 0.02107113 0.46832616 -0.12042820 0.41806642 -1.19410780 -0.68843150 3.36203112 3.47392813 0.00006479 0.00029211 0.00430033 0.62732691 -0.22873527 0.32493699 1.01450901 -1.12898980 -2.97192728 -1.86532288 -0.00003297 -0.00014916 -0.00177943 0.13105004 0.00996210 -0.77601463 0.64108716 2.17011342 2.30164535 0.89890239 0.00001980 0.00009064 0.00111824 -0.01280595 0.62326446 -0.61276069 -1.47081539 -1.98673721 -1.45151749 -0.19240328 -0.00000980 -0.00004487 -0.00056419 0.00629818 0.44278863 0.98677225 0.84166101 0.78052498 0.34343335 -0.39225448 0.00000315 0.00001441 0.00018227 -0.00189642 0.02918348 0.10511677 0.09640659 0.13161359 0.21036498 0.42717026 4 -343.1389 -75.6366 -13.9539 -1.2534 * d-type ANO's (max 18 functions can be used) 15 8 5106.32882 2132.99401 921.188668 407.447987 186.425456 88.5472069 43.1802249 21.4929947 10.4678731 4.98946975 2.26419340 0.82666601 0.30220447 0.09088060 0.03635224 0.00043176 -0.00021076 0.00010931 -0.00005727 0.00014822 -0.00013427 0.00014801 -0.00041518 0.00137564 -0.00066078 0.00031809 -0.00017120 0.00048435 -0.00055236 0.00063618 0.00023956 0.00724569 -0.00356237 0.00184678 -0.00096841 0.00251249 -0.00229108 0.00252333 -0.00674955 0.03064107 -0.01500380 0.00741958 -0.00396026 0.01090069 -0.01165669 0.01330106 -0.00588922 0.10572883 -0.05319404 0.02742358 -0.01444933 0.03803750 -0.03612310 0.04029373 -0.08418992 0.25934131 -0.13073413 0.06501632 -0.03471016 0.09536150 -0.10130103 0.11465112 -0.05113847 0.40162712 -0.19636427 0.10268420 -0.05396234 0.14073030 -0.13020392 0.15360639 -0.47032819 0.31851353 -0.05834914 0.01133819 -0.00727772 0.03453798 -0.07155779 0.07803835 0.53440424 0.09164655 0.33411593 -0.22278137 0.14032678 -0.51844072 0.81088833 -1.29255639 1.03396517 0.00475220 0.51395462 -0.33577680 0.16183365 -0.23072655 -0.39167088 1.67485682 -2.53000166 0.00107347 0.27460956 0.27312389 -0.23869883 0.93907267 -0.74750585 -0.69799899 2.48305314 -0.00012856 0.03505282 0.63917539 -0.28570172 -0.12339378 1.15543448 -0.43787806 -1.82077505 0.00009582 -0.00232721 0.26172342 0.18765960 -0.76007567 -0.61534989 1.05816677 1.31705616 -0.00003592 0.00117011 0.07195355 0.58636918 0.21212124 -0.56280227 -1.40136020 -0.96035478 0.00001500 -0.00047501 0.03082826 0.37156185 0.38394895 0.81971636 1.01864870 0.55803985 2 -58.1084 -7.5640 * f-type ANO's (max 7 functions can be used) 11 7 234.316158 110.759316 52.8500755 25.7815734 12.5616338 5.93887444 2.70390784 1.16528187 0.46027490 0.18410996 0.07364398 0.00268925 -0.00332011 0.00465538 -0.00506900 0.00388134 -0.00219183 0.00396690 0.01039747 -0.01287215 0.01759404 -0.02190308 0.02922709 -0.05112222 0.05250163 0.04276593 -0.05305597 0.07424064 -0.08164175 0.06746094 -0.05178598 0.07870792 0.11916535 -0.14964183 0.21325640 -0.27860669 0.37035324 -0.64940175 0.78910803 0.24656588 -0.29322660 0.39753624 -0.35942312 0.09660111 0.55704947 -1.42469822 0.33702719 -0.26476840 -0.06453598 0.72484031 -0.92466523 0.55717670 0.97042095 0.32500975 0.09874367 -0.66416995 0.15555959 0.74307350 -1.33695133 -0.04569439 0.23209425 0.44954018 -0.03715499 -0.74805715 0.14318981 1.21229879 -0.74184871 0.11417976 0.38389120 0.50269637 0.14144022 -0.76598464 -0.46395401 1.28875022 0.02481680 0.10759049 0.24048978 0.50581740 0.42899563 -0.44037714 -1.48053600 0.00308021 0.01267482 0.03394853 0.17068115 0.50616707 0.74835484 0.96205178 1 -0.5073 * g-type ANO's (max 4 functions can be used) 4 4 3.3798848 1.4566023 0.57534362 0.2301374 0.73582165 -0.93261463 0.59446465 -0.31247315 0.24938952 0.82362793 -1.15392090 0.90898537 0.23164024 0.28900477 0.69973059 -1.42367918 -0.00265749 0.19470995 0.46834516 1.18619261 0 * h-type ANO's (max 2 functions can be used) 2 2 1.747922 .690412 1.0 0.0 0.0 1.0 0 ************************************************************************ /Lu.ano-rcc.Roos.25s22p15d11f4g2h.12s11p8d7f4g2h. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, P.-O. Widmark J. Phys. Chem. A, 112, 11431-11435 (2008) ************************************************************************ * Lu Lutetium atom * * Based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 6s, 6p 5d orbitals. 4f correlated in CASPT2 * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s remove 3 add 5, scale factor 0.4 * * 3p remove 2 add 5, scale factor 0.4 * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents optimized CASPT2 * * 2h functions added with exp 1.2*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Lu(2Dg,ds2) 0.000 CASPT2 1/5 * * Lu(2Pu,s2p) 0.000 CASPT2 1/5 * * Lu(4Fu,dsp) 0.000 CASPT2 1/5 * * Lu+(1sg,s2) 0.000 CASPT2 1/5 * * Lu(2Dg,ds2) 0.010 CASPT2 1/5 * * * * Contraction range: 6s5p2d1f - 12s11p8d7f4g2h * * Results(eV) No spin-orbit coupling is used here * * Contraction CASPT2(Lu,2Dg) 2Pu 4Fu IP(1Sg) * * MB: 6s5p3d1f -14549.60125396 0.554 1.876 4.762 * * DZP:7s6p3d2f1g -14550.26677499 0.769 2.050 4.932 * * TZP:8s7p4d3f2g1h -14550.39991436 0.952 2.112 5.176 * * QZP:9s8p5d4f3g2h -14550.44913866 0.977 2.127 5.248 * * large:12s11p8d7f4g2h -14550.46885049 0.982 2.132 5.278 * * Primitive: -14550.47048932 0.984 2.134 5.281 * * Expt (J averaged). 0.641 2.377 5.278 * * Spin-orbit coupling is needed to obtain agreement with expt.. * ************************************************************************ Options OrbitalEnergies EndOptions 71.00 5 * s-type functions, max 12 functions can be used 25 12 50315163.6 10641810.1 2810703.63 827289.334 266370.537 92147.9142 33896.7231 13115.7860 5285.35528 2206.33627 952.022679 420.734274 192.403959 91.3552309 44.5578409 22.1857160 10.8001008 5.14340016 2.33020702 0.84556697 0.33822678 0.13529071 0.05411628 0.02164651 0.00865860 0.00067310 -0.00025165 0.00011875 -0.00005778 0.00002245 -0.00000644 0.00000877 -0.00002937 0.00002576 -0.00004030 0.00003673 -0.00006070 0.00110300 -0.00041307 0.00019498 -0.00009489 0.00003687 -0.00001058 0.00001440 -0.00004821 0.00004228 -0.00006639 0.00006082 -0.00009984 0.00283870 -0.00106535 0.00050305 -0.00024482 0.00009514 -0.00002730 0.00003718 -0.00012449 0.00010916 -0.00017041 0.00015478 -0.00025704 0.00580138 -0.00218713 0.00103345 -0.00050308 0.00019544 -0.00005609 0.00007636 -0.00025549 0.00022413 -0.00035317 0.00032524 -0.00053001 0.01229472 -0.00467018 0.00220953 -0.00107571 0.00041818 -0.00012002 0.00016349 -0.00054767 0.00048004 -0.00074443 0.00066925 -0.00112724 0.02478243 -0.00953450 0.00451964 -0.00220212 0.00085528 -0.00024545 0.00033400 -0.00111670 0.00098032 -0.00156278 0.00146406 -0.00233326 0.05007390 -0.01969542 0.00937129 -0.00456740 0.00177731 -0.00051019 0.00069542 -0.00233303 0.00204296 -0.00310885 0.00271164 -0.00474990 0.09936766 -0.04057492 0.01941950 -0.00948715 0.00368287 -0.00105679 0.00143679 -0.00479531 0.00421689 -0.00690806 0.00672675 -0.01022087 0.18928980 -0.08286749 0.04014315 -0.01963685 0.00765946 -0.00219947 0.00300242 -0.01010329 0.00883039 -0.01291317 0.01050848 -0.02006515 0.30877679 -0.15354864 0.07602643 -0.03747948 0.01454283 -0.00417256 0.00566261 -0.01883030 0.01662698 -0.02887827 0.03031750 -0.04210797 0.34054167 -0.20947255 0.10813651 -0.05359218 0.02108961 -0.00606390 0.00832219 -0.02831550 0.02457314 -0.03054390 0.01678355 -0.05090607 0.16089870 -0.05392031 0.02276432 -0.01120869 0.00384603 -0.00108084 0.00129934 -0.00315942 0.00359170 -0.02857116 0.05810714 -0.03049862 0.01023145 0.44347363 -0.35340109 0.19668473 -0.07727972 0.02220179 -0.02989233 0.09791988 -0.08901734 0.20636402 -0.28213980 0.29220218 0.00318986 0.56656857 -0.63887378 0.38311550 -0.16012132 0.04642203 -0.06485738 0.22879140 -0.19659026 0.14618575 0.09196993 0.33922430 -0.00247864 0.14024079 0.13122195 -0.11043394 0.05780034 -0.01727324 0.02635145 -0.10500253 0.07246984 0.31783655 -0.89529447 0.38348899 0.00166258 0.00564308 0.91807358 -1.08177197 0.49465191 -0.14489103 0.20063810 -0.72100300 0.74257472 -2.37116394 4.00122703 -5.40299907 -0.00101885 -0.00143852 0.29038352 -0.14713310 0.08534286 -0.02643102 0.03991625 -0.11988532 -0.06073721 2.45979047 -6.58995058 11.30041672 0.00055089 0.00080090 0.00377633 1.09084857 -0.87893737 0.27907716 -0.46138344 2.24330917 -2.24518270 1.23033632 5.61692439 -12.65135654 -0.00024499 -0.00047377 0.00284476 0.35703833 -0.30233049 0.10284518 0.01061820 -1.76068256 2.72973634 -4.59074165 -2.37567373 9.35350701 0.00010864 0.00022584 -0.00092574 -0.00510324 0.99148111 -0.43304757 0.64154166 -1.14273884 -0.61354648 5.89504128 -0.50651346 -6.60817643 -0.00006656 -0.00013634 0.00046743 0.00617352 0.38675061 -0.43770464 0.39456858 2.19467389 -2.20680326 -5.61653806 2.75247106 5.88188435 0.00003946 0.00008206 -0.00027835 -0.00342474 -0.01734323 0.44627227 -1.65301416 -0.27377729 4.01537619 3.37955603 -4.70021935 -5.11055999 -0.00002198 -0.00004560 0.00015111 0.00191116 0.01418728 0.79460414 0.12241420 -1.40083524 -3.22094497 -0.67207315 5.75635883 4.24244460 0.00001031 0.00002153 -0.00007172 -0.00088952 -0.00462565 0.07764155 1.06620439 0.78750598 0.58250502 -1.08362752 -5.06724016 -2.96363835 -0.00000298 -0.00000621 0.00002062 0.00025741 0.00135185 0.00310841 0.04600364 0.29881958 0.76218736 0.94796493 2.35575248 1.20824824 6 -2334.8840 -402.6247 -93.3830 -19.6646 -2.6986 -0.2257 * p-type functions 22 11 9206720.28 1466437.56 314764.316 80964.2603 23994.7960 8048.21054 3009.97919 1229.96307 536.929273 245.164365 115.620953 55.1178914 26.8454520 13.0641077 6.16841114 2.80208130 1.20346956 0.48138782 0.19255512 0.07702204 0.03080881 0.01232352 0.00002965 -0.00001493 0.00000716 -0.00000248 0.00000064 -0.00000169 0.00000396 -0.00000455 0.00000501 -0.00000440 0.00000868 0.00009430 -0.00004753 0.00002281 -0.00000791 0.00000204 -0.00000539 0.00001262 -0.00001451 0.00001618 -0.00001440 0.00002775 0.00030173 -0.00015238 0.00007314 -0.00002538 0.00000655 -0.00001730 0.00004052 -0.00004638 0.00005045 -0.00004354 0.00008832 0.00094528 -0.00047881 0.00023008 -0.00007984 0.00002058 -0.00005430 0.00012718 -0.00014681 0.00016758 -0.00015332 0.00028340 0.00301795 -0.00153650 0.00073858 -0.00025637 0.00006617 -0.00017511 0.00041003 -0.00046678 0.00049019 -0.00040328 0.00087635 0.00969805 -0.00497559 0.00239911 -0.00083305 0.00021467 -0.00056542 0.00132474 -0.00154025 0.00182608 -0.00174475 0.00304225 0.03050146 -0.01587930 0.00766792 -0.00266425 0.00068806 -0.00182400 0.00427175 -0.00483241 0.00486153 -0.00374807 0.00888406 0.08869649 -0.04739719 0.02308278 -0.00803065 0.00206886 -0.00544291 0.01276055 -0.01494791 0.01834264 -0.01818908 0.03040135 0.21579005 -0.12064825 0.05920957 -0.02064187 0.00533570 -0.01417731 0.03323270 -0.03737780 0.03579282 -0.02537063 0.06749059 0.37533180 -0.22242785 0.11134186 -0.03894335 0.01002459 -0.02629535 0.06177544 -0.07390268 0.09896598 -0.10648181 0.16030843 0.35211477 -0.17543841 0.08093846 -0.02786445 0.00725508 -0.01978302 0.04621204 -0.04555295 0.00488668 0.04696763 0.03449632 0.11648754 0.26388076 -0.19710915 0.07450212 -0.01955452 0.05372289 -0.12723533 0.12971575 -0.03148085 -0.09504345 -0.16570221 0.00442907 0.61536413 -0.49580028 0.19028460 -0.04914948 0.13112549 -0.33000792 0.48523418 -0.90250343 1.22497851 -1.98215704 0.00121076 0.25851639 0.03727437 -0.04153531 0.01063081 -0.02788116 0.10685379 -0.36179119 1.29700452 -2.39398286 5.25071331 -0.00072466 0.01543006 0.72603234 -0.38381112 0.10529356 -0.33898183 0.98148276 -1.31716943 0.35006514 1.98315463 -6.57381705 0.00029932 0.00206271 0.38129271 -0.19470155 0.04807169 -0.00318150 -0.59324836 2.28566667 -2.48448062 -0.47152939 5.66489339 -0.00015173 -0.00067676 0.01809359 0.51380504 -0.15624357 0.53305806 -1.20324811 -1.13511937 3.30790862 -0.91692695 -4.06850372 0.00007682 0.00034888 0.00463129 0.60573678 -0.25934208 0.24619954 1.46024558 -0.84796131 -2.98538426 1.89714443 2.91306622 -0.00004198 -0.00019222 -0.00251398 0.09448362 0.07341374 -0.85059986 0.04595800 2.14522986 2.03307697 -2.64248082 -2.26174386 0.00002269 0.00010503 0.00136649 0.00812686 0.61433849 -0.48978090 -1.12760383 -1.89310701 -0.60722413 3.09110421 1.76370134 -0.00001088 -0.00005028 -0.00067012 -0.00336524 0.41897375 0.93177995 0.73212176 0.56120028 -0.71752772 -2.94681059 -1.24538979 0.00000345 0.00001599 0.00021368 0.00111289 0.04005277 0.10308875 0.11744935 0.33430824 0.90350351 1.67297973 0.57567944 4 -355.3109 -78.8218 -14.7702 -1.4404 * d-type functions 15 8 5285.35528 2206.33627 952.022679 420.734274 192.403959 91.3552309 44.5578409 22.1857160 10.8001008 5.14340016 2.33020702 0.84556697 0.30639930 0.09104013 0.03641605 0.00043827 -0.00021538 0.00004057 -0.00010984 0.00010519 -0.00013870 0.00011571 -0.00031193 0.00138883 -0.00067149 0.00011864 -0.00030066 0.00028795 -0.00046637 0.00066022 -0.00045397 0.00730462 -0.00361598 0.00068086 -0.00184051 0.00176112 -0.00233138 0.00197958 -0.00514879 0.03084271 -0.01520412 0.00274790 -0.00712351 0.00682459 -0.01034834 0.01285188 -0.01421623 0.10640467 -0.05391012 0.01009799 -0.02706354 0.02591477 -0.03537878 0.03337427 -0.07204617 0.26074660 -0.13232897 0.02403405 -0.06246851 0.05987718 -0.09029852 0.11068670 -0.12273851 0.40244288 -0.19793395 0.03746074 -0.10273385 0.09990511 -0.13290590 0.11251642 -0.32513947 0.31677751 -0.05526979 0.00410811 -0.00612112 0.01248961 -0.05577796 0.14465301 0.14939969 0.09012985 0.34069090 -0.07173315 0.20971108 -0.27486722 0.59731739 -1.10357293 1.71796256 0.00453394 0.51583347 -0.12155908 0.36511376 -0.31232824 0.10986027 0.98287644 -3.09958058 0.00105438 0.26712695 0.01986730 -0.33664412 0.69072817 -1.12044901 0.19262933 2.61249638 -0.00013995 0.03082667 0.25940727 -0.72750445 0.13104648 0.93634051 -1.11665655 -1.62424990 0.00008940 -0.00234157 0.45923989 0.10916309 -0.76801709 -0.06130609 1.41462216 1.01698560 -0.00003542 0.00102874 0.45293039 0.45047191 0.09648567 -0.88198093 -1.39911877 -0.63564079 0.00001472 -0.00041783 0.09739489 0.16191916 0.68773656 0.93848123 0.89625153 0.33368614 3 -60.7324 -8.1523 -0.1932 * f-type functions 11 7 245.164365 115.620953 55.1178914 26.8454520 13.0641077 6.16841114 2.80208130 1.20346956 0.47293779 0.18917511 0.07567004 0.00275138 -0.00352427 0.00305866 -0.00410399 0.00524122 -0.00388214 0.00071281 0.01071865 -0.01379408 0.01187726 -0.01579081 0.02241154 -0.03508639 0.05695216 0.04431053 -0.05708051 0.04945179 -0.06615758 0.08559070 -0.07227461 0.03634686 0.12403866 -0.16212858 0.14419919 -0.19660413 0.29048430 -0.44259873 0.71268028 0.25576365 -0.31361620 0.26348130 -0.34164636 0.33859798 0.02204811 -0.86731132 0.34711187 -0.25693425 -0.01991300 0.24310501 -0.90873068 1.06588512 -0.05741247 0.32820788 0.17279392 -0.46471505 0.58590072 0.17517068 -1.34827847 1.04832511 0.21915454 0.50017235 -0.08004002 -0.41137294 0.76842991 0.68381953 -1.53503063 0.08633137 0.31685084 0.35740792 -0.43137591 -0.72759109 0.32042071 1.65518737 0.00860329 0.05089496 0.38770345 0.33428975 -0.22096956 -1.05705511 -1.44503269 0.00141031 0.01492094 0.33084084 0.51161268 0.59109259 0.81837446 0.74898192 1 -0.8232 * g-type functions 4 4 15.417350 6.166940 2.466776 0.986710 0.17997850 -0.43292044 0.73596177 -0.94965736 0.42797617 -0.47364855 -0.24903789 1.47644123 0.48178705 0.32587720 -0.73475807 -1.33087184 0.22915909 0.57093582 0.87736537 0.71766892 0 * h-type functions 2 2 7.400328 2.960131 0.51802081 -1.04718813 0.62846904 0.98487319 0 ************************************************************************ /Hf.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Hf Hafnium atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5d,5d´,6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3) * * 2p even tempered extension, factor 0.4 (delete 2 add 3) * * 1d even tempered extension, factor 0.4 (delete 2 add 3) * * 2f with tempered extension, factor 0.4 (delete 0 add 2) * * 4g with exponents optimized, CASPT2 * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Hf(3F,d2s2) 0.000 CASPT2 1/5 * * Hf(1D,d2s2) 0.000 CASPT2 1/5 * * Hf(5F,d3s1) 0.000 CASPT2 1/5 * * Hf+(2D,d1s2) 0.000 CASPT2 1/5 * * Hf(3F,d2s2) 0.010 CASPT2 1/5 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g2h * * Results(eV) * * Contraction CASPT2(Hf,3F) 1D 5F IP * * 6s5p3d1f -15064.08333139 0.473 2.240 6.441++ * * 7s6p4d2f1g -15064.95026805 0.308 1.880 6.418 * * 8s7p5d3f2g -15065.15739499 0.164 1.706 6.555 * * 9s8p6d4f3g -15065.22636962 0.129 1.737 6.604 * * 11s10p9d8f4g -15065.26296468 0.115 1.701 6.634 * * Primitive -15065.26294858 0.115 1.703 6.634 * * Expt:(J-averaged) 0.359 1.635 6.712 * * ++ With the small active space * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * using all states from d2s2, d3s1, and d4s0 we obtain (11s10p9d8f4g): * * 3F2 d2s2 0.000(0.000) Computed IP: 6.761 (6.825) * * 3F3 d2s2 0.337(0.292) Computed EA: not computed * * 3F4 d2s2 0.641(0.566) * * 1D2 d2s2 0.735(0.699) * * 3P0 d2s2 0.768(0.685) * * 3P1 d2s2 0.912(0.815) * * 3P2 d2s2 1.205(1.114) * * 1G4 d2s2 1.395(1.306) * * 5F1 d3s1 1.846(1.747) * * 5F2 d3s1 1.940(1.828) * * 5F3 d3s1 2.077(1.943) * * 5F4 d3s1 2.234(2.079) * * 5F5 d3s1 2.396(2.219) * * 1S1 d2s2 2.414(2.520) * * 5P1 d3s1 2.637(2.577) * * 5P2 d3s1 2.650(2.592) * * 5P3 d3s1 2.862(2.752) (Experimental values within parenthesis) * ************************************************************************ Options OrbitalEnergies EndOptions 72.00 5 * s-type ANO's, max 11 functions can be used 24 11 50339513.6 10764857.6 2868537.42 849784.795 274922.145 95425.3828 35181.6427 13630.6879 5495.34444 2293.58756 989.203652 437.074625 199.822856 94.8746037 46.2949075 23.0671324 11.2421296 5.36589609 2.44681576 0.90338598 0.32907855 0.13163142 0.05265256 0.02106102 0.00071374 -0.00026803 0.00012674 -0.00006186 0.00002449 -0.00000687 0.00000644 -0.00001627 0.00002964 -0.00004092 0.00007449 0.00114392 -0.00043032 0.00020353 -0.00009935 0.00003934 -0.00001103 0.00001034 -0.00002612 0.00004754 -0.00006589 0.00012064 0.00294361 -0.00110967 0.00052505 -0.00025630 0.00010149 -0.00002846 0.00002666 -0.00006747 0.00012295 -0.00016928 0.00030708 0.00595638 -0.00225575 0.00106806 -0.00052151 0.00020646 -0.00005790 0.00005426 -0.00013698 0.00024921 -0.00034679 0.00063840 0.01256826 -0.00479580 0.00227363 -0.00111030 0.00043981 -0.00012333 0.00011553 -0.00029281 0.00053419 -0.00072993 0.00131017 0.02516582 -0.00972664 0.00462028 -0.00225801 0.00089377 -0.00025066 0.00023497 -0.00059156 0.00107407 -0.00151440 0.00283967 0.05056487 -0.01997977 0.00952645 -0.00465731 0.00184648 -0.00051780 0.00048479 -0.00123425 0.00225914 -0.00302244 0.00525423 0.09972517 -0.04090502 0.01961858 -0.00961356 0.00380394 -0.00106697 0.00100089 -0.00250335 0.00452324 -0.00657951 0.01287887 0.18903589 -0.08308476 0.04033167 -0.01979050 0.00786343 -0.00220518 0.00206277 -0.00530017 0.00976711 -0.01250314 0.02018239 0.30755002 -0.15331553 0.07605443 -0.03760550 0.01487837 -0.00417493 0.00392235 -0.00966838 0.01727891 -0.02692732 0.05747205 0.33999020 -0.20876044 0.10790711 -0.05364200 0.02148669 -0.00602653 0.00561883 -0.01493228 0.02818573 -0.03036024 0.03247143 0.16221066 -0.05428099 0.02278042 -0.01119881 0.00398089 -0.00112299 0.00113318 -0.00081950 -0.00127562 -0.02298245 0.10863197 0.01074924 0.44110732 -0.35241469 0.19679960 -0.07902046 0.02227273 -0.02111579 0.04780660 -0.07981881 0.18236621 -0.54128807 0.00314879 0.56711293 -0.63962186 0.38505562 -0.16358253 0.04615275 -0.04274811 0.12322177 -0.24488200 0.15671106 0.19165724 -0.00246073 0.14158365 0.12871788 -0.11015190 0.05779436 -0.01640231 0.01389146 -0.06841887 0.16160881 0.25603389 -1.78136419 0.00165775 0.00570235 0.91802421 -1.08500356 0.50897678 -0.14709207 0.14235264 -0.29745836 0.49497534 -1.88541833 8.12869408 -0.00101881 -0.00143534 0.29209296 -0.15007911 0.08440821 -0.02358048 0.01801485 -0.20911691 0.63116906 1.10188777 -14.30779333 0.00055132 0.00080239 0.00395153 1.09218741 -0.89563186 0.27661458 -0.26647355 1.10772748 -3.09616286 3.26060374 14.18947931 -0.00024257 -0.00046886 0.00279624 0.35808605 -0.32338312 0.11544434 -0.11911811 -0.35794628 2.74528080 -6.26807066 -9.01029200 0.00009797 0.00020439 -0.00084582 -0.00349993 1.04656252 -0.48288635 0.62881372 -1.28189933 0.57722948 6.43730051 4.69601582 -0.00005452 -0.00011183 0.00037409 0.00498779 0.38495970 -0.40311192 0.01959857 0.70621460 -3.85355859 -6.09982466 -3.07168951 0.00003268 0.00006797 -0.00022627 -0.00277456 -0.05489451 0.57144300 -0.66632814 2.25642348 5.10646087 4.85600888 2.03289171 -0.00001574 -0.00003281 0.00010783 0.00132451 0.01855649 0.69083806 -0.91389271 -3.59124979 -3.74628213 -2.71702934 -1.03147775 0.00000458 0.00000957 -0.00003139 -0.00038699 -0.00714113 0.07420611 1.62470101 1.81185120 1.33371657 0.83625165 0.30512883 6 -2409.6123 -417.3600 -97.2850 -20.7111 -2.9393 -0.2368 * p-type ANO's, max 10 functions can be used 21 10 10108005.9 1634084.94 353306.154 91160.2772 27003.2451 9026.00096 3359.50693 1366.68716 594.805427 271.244806 128.022239 61.4050438 29.8990627 14.6416985 6.99392148 3.23104427 1.42060413 0.57123859 0.22849540 0.09139816 0.03655926 0.00000588 -0.00000297 0.00000143 -0.00000230 0.00000102 -0.00000402 0.00000424 -0.00000442 0.00000586 -0.00001047 0.00010280 -0.00005195 0.00002503 -0.00000801 0.00000343 -0.00001248 0.00001284 -0.00001485 0.00001744 -0.00003157 0.00028235 -0.00014300 0.00006891 -0.00002496 0.00001075 -0.00003960 0.00004101 -0.00004651 0.00005411 -0.00009807 0.00089811 -0.00045607 0.00022002 -0.00007768 0.00003340 -0.00012271 0.00012638 -0.00014474 0.00017800 -0.00032136 0.00281311 -0.00143600 0.00069297 -0.00024574 0.00010580 -0.00038898 0.00040398 -0.00045738 0.00050746 -0.00092015 0.00895611 -0.00460443 0.00222867 -0.00079051 0.00033980 -0.00124907 0.00128195 -0.00147621 0.00190559 -0.00345782 0.02799067 -0.01459854 0.00707585 -0.00250824 0.00108058 -0.00397536 0.00414742 -0.00467233 0.00490166 -0.00885654 0.08162539 -0.04361444 0.02131265 -0.00757800 0.00325715 -0.01198449 0.01226991 -0.01422107 0.01918880 -0.03518840 0.20159088 -0.11256356 0.05540850 -0.01969492 0.00849532 -0.03131847 0.03288455 -0.03687867 0.03631776 -0.06576680 0.36307523 -0.21459965 0.10772061 -0.03854176 0.01656297 -0.06108360 0.06216071 -0.07328058 0.10954476 -0.20372917 0.36515664 -0.19444959 0.09259793 -0.03253676 0.01410767 -0.05183416 0.05672715 -0.05885932 0.00951256 -0.00377086 0.13744981 0.20756736 -0.15927026 0.06115447 -0.02708147 0.10450950 -0.12099742 0.12651636 -0.00383570 0.02488145 0.00801513 0.61309578 -0.49254511 0.19440653 -0.08493465 0.33527046 -0.36360156 0.50309843 -1.06152666 2.54128797 0.00120043 0.30456595 -0.05733726 -0.00189022 0.00279351 -0.06441503 0.11569023 -0.35278410 1.57128352 -6.15246179 -0.00075406 0.02381677 0.69328029 -0.36692710 0.17666360 -0.83240301 1.18030054 -1.41999836 0.09136828 7.37760433 0.00031942 0.00248168 0.44840315 -0.26711353 0.09661921 0.15187434 -1.30706634 2.71524295 -2.46387538 -6.03744526 -0.00016424 -0.00079859 0.03485617 0.45576452 -0.26377522 1.32722790 -0.29371932 -2.04825885 3.67762362 3.93133906 0.00007983 0.00040411 0.00388050 0.64705860 -0.37849579 -0.73944354 1.65779826 0.30768005 -3.85181674 -2.39829481 -0.00004101 -0.00021455 -0.00188133 0.13211513 0.24546870 -0.77583856 -1.44009851 1.36867299 3.51875917 1.52373592 0.00001936 0.00010231 0.00091322 0.00691820 0.76590322 0.56947389 -0.11139653 -2.14969761 -2.55853065 -0.86250374 -0.00000612 -0.00003231 -0.00029899 -0.00129849 0.16576899 0.24801546 0.83766077 1.40171245 1.11782147 0.31545822 4 -367.7121 -82.0769 -15.6009 -1.6044 * d-type ANO's, max 9 functions can be used 15 9 5495.34444 2293.58756 989.203652 437.074625 199.822856 94.8746037 46.2949075 23.0671324 11.2421296 5.36589609 2.44681576 0.90338598 0.36135439 0.14454176 0.05781670 0.00044087 -0.00021824 0.00004621 -0.00008588 0.00010228 -0.00013163 0.00009435 -0.00029237 0.00138830 0.00138747 -0.00067592 0.00013596 -0.00022512 0.00023725 -0.00042387 0.00075262 -0.00081885 -0.00224268 0.00727691 -0.00362899 0.00076856 -0.00142363 0.00169614 -0.00217750 0.00164248 -0.00484941 0.02254863 0.03067748 -0.01523669 0.00312184 -0.00537532 0.00592381 -0.00944398 0.01372152 -0.01934612 -0.00257888 0.10596066 -0.05408727 0.01141591 -0.02080805 0.02437924 -0.03281188 0.03015501 -0.07324000 0.26909015 0.26016495 -0.13305383 0.02739311 -0.04736020 0.05249927 -0.08316364 0.11880541 -0.16584769 -0.02569742 0.40234768 -0.19941790 0.04239875 -0.08011594 0.09792588 -0.12659063 0.08869307 -0.28224929 1.48914684 0.31721790 -0.05576228 0.00501819 -0.00261084 -0.00218506 -0.04797586 0.18351193 0.08117244 -3.98480118 0.09063797 0.34197075 -0.08199759 0.13930641 -0.17198287 0.47830046 -1.05672267 1.88633356 4.54979849 0.00457647 0.51674620 -0.13641779 0.31361038 -0.43680661 0.34648474 0.71955030 -3.28067262 -3.27446246 0.00108576 0.26385533 0.01611423 -0.21209599 0.60475377 -1.32338303 0.58316733 2.74226712 1.71357402 -0.00019544 0.03027745 0.30107262 -0.67395260 0.55204404 0.95264137 -1.58857288 -1.85158800 -0.82471803 0.00013774 -0.00303246 0.42076399 -0.06528917 -1.05145488 0.20444639 2.10749289 1.39352006 0.49824704 -0.00006640 0.00150622 0.35859240 0.44976504 0.05480885 -1.16034416 -1.91642514 -0.88507190 -0.26842887 0.00002218 -0.00046819 0.15968599 0.38459584 0.68657256 0.93266418 0.99331139 0.36917996 0.09968324 3 -63.4090 -8.7448 -0.2688 * f-type ANO's, max 8 functions can be used 11 8 271.244806 128.022239 61.4050438 29.8990627 14.6416985 6.99392148 3.23104427 1.42060413 0.57123859 0.22849544 0.09139817 0.00247689 -0.00289129 0.00253733 -0.00339671 0.00481620 -0.00517904 0.00048475 -0.00942833 0.00955300 -0.01117326 0.01028401 -0.01415898 0.01551602 -0.02556400 0.05315090 -0.06633835 0.04076055 -0.04786519 0.04223287 -0.05622433 0.07736846 -0.08957874 0.03478721 -0.18047529 0.11704418 -0.13896333 0.12851583 -0.18037356 0.21533662 -0.34933060 0.65477108 -1.24603408 0.24762693 -0.28006376 0.24207198 -0.32513552 0.42497596 -0.27477288 -0.54599217 2.72915351 0.34576096 -0.25474495 0.10939771 0.08104556 -0.70384201 1.37731144 -0.55586805 -2.81180544 0.33295155 0.09072530 -0.39463825 0.74545850 -0.28482400 -1.43432211 1.43305534 2.08536126 0.22129230 0.47282052 -0.33012448 -0.38881552 1.13935005 0.60102356 -1.67413066 -1.31405902 0.08386030 0.38235631 0.37718599 -0.57895927 -0.94708197 0.36104282 1.63386514 0.81175629 0.00822200 0.10834301 0.49385002 0.50856965 0.01917515 -1.01056343 -1.45706864 -0.51870200 0.00127819 0.03019528 0.20149053 0.36647582 0.55225152 0.86835453 0.85306059 0.24406817 1 -1.1375 * g-type ANO's, max 4 functions can be used 4 4 6.048640 2.419456 0.967782 0.288321 0.50090800 -0.78334386 0.63333040 -0.61519228 0.44685054 0.24138073 -0.79714273 1.26672160 0.30003624 0.56335022 0.11762918 -1.25602713 0.03224655 0.25969526 0.78995028 0.73697143 0 * h-type ANO's, max 2 functions can be used 2 2 1.2097 0.3604 0.96264677 -0.43718337 0.10097553 1.05243624 0 ************************************************************************ /Ta.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Ta Tantalum atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5d,5d´,6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3) * * 2p even tempered extension, factor 0.4 (delete 2 add 4) * * 1d even tempered extension, factor 0.4 (delete 2 add 3) * * 2f with tempered extension, factor 0.4 (delete 0 add 2) * * 4g with exponents optimized, CASPT2 * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Ta(4F,d3s2) 0.000 CASPT2 1/5 * * Ta(2G,d3s2) 0.000 CASPT2 1/5 * * Ta(6D,d4s1) 0.000 CASPT2 1/5 * * Ta+(5F,d3s1) 0.000 CASPT2 1/5 * * Ta(4F,d3s2) 0.010 CASPT2 1/5 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g2h * * Results(eV) * * Contraction CASPT2(Ta,4F) 2G 6D IP * * 6s5p3d1f -15589.96571876 0.982 1.572 7.217++ * * 7s6p4d2f1g -15590.78379555 0.848 1.217 7.308 * * 8s7p5d3f2g -15591.02411107 0.627 0.935 7.321 * * 9s8p6d4f3g -15591.09374379 0.904 0.982 7.493 * * 11s10p9d8f4g -15591.13198585 0.541 0.957 7.487 * * Primitive -15591.13352762 0.540 0.959 7.488 * * Expt:(J-averaged) 0.828 1.038 7.573 * * ++ With the small active space * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * using the lowest s2d2 and sd3 states we obtain (largest basis set): * * 4F, J=3/2 0.000 Computed IP: 7.599(7.550) 4F,J=3/2->5F,J=1 * * 4F, J=5/2 0.273(0.249) Computed EA: not computed * * 4F, J=7/2 0.541(0.491) * * 4P, J=3/2 0.682(0.752) * * 4P, J=1/2 0.722(0.750) * * 4F, J=9/2 0.746(0.697) * * 2G, J=7/2 1.126(1.203) * * 4P, J=5/2 1.175(1.147) * * 2D, J=3/2 1.237(1.972) * * 2P, J=1/2 1.301(1.462) * * 6D, J=1/2 1.411(1.210) * * 6D, J=3/2 1.441(1.237) (Experimental values within parenthesis) * * 6D, J=5/2 1.530(1.394) * * Electron affinity: 0.23 eV (expt. 0.32 eV) * ************************************************************************ Options OrbitalEnergies EndOptions 73.00 5 * s-type ANO's, max 11 functions can be used 24 11 50936810.3 10997192.3 2953334.52 879849.804 285821.336 99487.6276 36745.8732 14250.4296 5746.56406 2397.73826 1033.60018 456.706111 208.703255 99.0819031 48.3633918 24.1120863 11.7721322 5.63413288 2.58784040 0.97690378 0.36170110 0.14468044 0.05787217 0.02314887 0.00075115 -0.00028334 0.00013424 -0.00006572 0.00002646 -0.00000749 0.00001301 -0.00002962 0.00003999 -0.00003262 0.00007741 0.00117973 -0.00044579 0.00021127 -0.00010343 0.00004164 -0.00001178 0.00002047 -0.00004656 0.00006298 -0.00005179 0.00012273 0.00303539 -0.00114942 0.00054493 -0.00026679 0.00010742 -0.00003040 0.00005283 -0.00012038 0.00016232 -0.00013173 0.00031294 0.00608473 -0.00231479 0.00109819 -0.00053780 0.00021649 -0.00006127 0.00010640 -0.00024181 0.00032762 -0.00027158 0.00064250 0.01278577 -0.00490079 0.00232802 -0.00114022 0.00045924 -0.00012997 0.00022594 -0.00051590 0.00069332 -0.00055410 0.00132056 0.02543685 -0.00987593 0.00470057 -0.00230402 0.00092731 -0.00026245 0.00045544 -0.00103156 0.00140592 -0.00119550 0.00281683 0.05083101 -0.02017347 0.00963800 -0.00472580 0.00190500 -0.00053914 0.00093840 -0.00215449 0.00286881 -0.00219383 0.00526974 0.09964856 -0.04104604 0.01972523 -0.00969434 0.00390061 -0.00110405 0.00191262 -0.00429684 0.00594049 -0.00535399 0.01252802 0.18803863 -0.08292228 0.04032919 -0.01984780 0.00801781 -0.00226939 0.00396014 -0.00919589 0.01201250 -0.00831685 0.02031613 0.30553975 -0.15252089 0.07578209 -0.03757911 0.01512014 -0.00428106 0.00738767 -0.01629312 0.02327859 -0.02360859 0.05468587 0.33982368 -0.20796480 0.10759056 -0.05363323 0.02183633 -0.00618318 0.01089329 -0.02635112 0.03206197 -0.01325120 0.03606036 0.16509400 -0.05716864 0.02433540 -0.01200238 0.00439363 -0.00124406 0.00174110 0.00040024 0.00971766 -0.04510923 0.09508181 0.01176361 0.43472933 -0.34747340 0.19462820 -0.07952766 0.02260977 -0.03817721 0.07509002 -0.13222281 0.21541056 -0.49518426 0.00307275 0.56982015 -0.64110778 0.38693695 -0.16702295 0.04761948 -0.08606223 0.22829803 -0.23204313 -0.08248969 0.10136451 -0.00242570 0.14578978 0.11593052 -0.10134002 0.05458415 -0.01575756 0.03407623 -0.14452862 -0.02424072 0.70864855 -1.59077808 0.00165094 0.00585469 0.91830571 -1.08525460 0.51884396 -0.15130247 0.25327216 -0.45949116 1.21474964 -2.69828413 7.83245828 -0.00102676 -0.00139110 0.29952967 -0.16874520 0.09560965 -0.02761645 0.08635859 -0.57550133 -0.02036153 3.36791583 -14.15875812 0.00056417 0.00080002 0.00424396 1.09207597 -0.91196281 0.28653149 -0.62577571 2.63450386 -4.15130950 -0.94443402 14.50649432 -0.00025388 -0.00048102 0.00295062 0.36730144 -0.34595886 0.12364812 -0.08214941 -1.85171337 6.25309450 -2.05612428 -9.70345892 0.00010447 0.00021410 -0.00092475 -0.00247383 1.05242509 -0.49475637 1.16781821 -1.47072351 -4.98855367 3.87965940 5.49571782 -0.00005723 -0.00011543 0.00040335 0.00523518 0.39418771 -0.38848426 -0.16242904 3.55077698 2.70354341 -5.49396847 -3.98664706 0.00003358 0.00006879 -0.00023977 -0.00273638 -0.05009144 0.52613738 -1.77769651 -2.54472106 0.04705528 6.44874270 3.07111385 -0.00001604 -0.00003285 0.00011229 0.00126687 0.01777909 0.70433417 0.86146142 0.12078141 -1.77124592 -5.37243291 -1.92346992 0.00000466 0.00000959 -0.00003288 -0.00037687 -0.00662037 0.09438289 0.62357481 0.69101512 1.23518305 2.36923769 0.70971997 6 -2485.8453 -432.4668 -101.3093 -21.8035 -3.1866 -0.2505 * p-type ANO's, max 10 functions can be used 21 10 11023440.4 1805703.15 392942.470 101669.317 30104.0859 10030.8402 3716.60863 1505.40468 653.138681 297.417014 140.430996 67.6638393 32.9188205 16.2061517 7.81287663 3.65376495 1.63341877 0.65336750 0.26134700 0.10453880 0.04181552 0.00002928 -0.00001482 0.00000717 -0.00000259 0.00000117 -0.00000406 0.00000437 -0.00000473 0.00000582 -0.00001059 0.00008961 -0.00004541 0.00002197 -0.00000795 0.00000359 -0.00001246 0.00001339 -0.00001449 0.00001808 -0.00003308 0.00028047 -0.00014241 0.00006891 -0.00002494 0.00001126 -0.00003906 0.00004214 -0.00004556 0.00005508 -0.00009976 0.00085458 -0.00043509 0.00021076 -0.00007635 0.00003446 -0.00011963 0.00012813 -0.00013885 0.00017823 -0.00032999 0.00265831 -0.00136045 0.00065924 -0.00023852 0.00010772 -0.00037369 0.00040523 -0.00043749 0.00050633 -0.00089811 0.00836672 -0.00431078 0.00209489 -0.00075987 0.00034300 -0.00119132 0.00126868 -0.00137811 0.00185810 -0.00352899 0.02600040 -0.01358621 0.00661176 -0.00239265 0.00108096 -0.00375099 0.00409597 -0.00441520 0.00482793 -0.00827628 0.07591440 -0.04057913 0.01990093 -0.00723712 0.00326759 -0.01136405 0.01204473 -0.01312567 0.01855068 -0.03625644 0.18973555 -0.10586277 0.05229100 -0.01896630 0.00857655 -0.02980972 0.03284451 -0.03538016 0.03632293 -0.06011305 0.35150127 -0.20729865 0.10435345 -0.03821592 0.01726742 -0.06025069 0.06318572 -0.06945705 0.10885259 -0.22350966 0.37429691 -0.20770169 0.10094824 -0.03620277 0.01638928 -0.05660084 0.06615537 -0.06939455 0.02424019 0.02106023 0.15664365 0.16061877 -0.12848101 0.05012346 -0.02321714 0.08408876 -0.10788204 0.11303088 0.01101335 -0.14105943 0.01223924 0.60339357 -0.48310807 0.19604675 -0.09055468 0.33900777 -0.37262701 0.47038536 -1.05871991 2.98484784 0.00106628 0.34456231 -0.13320960 0.03072237 -0.01149920 -0.00495177 0.01222009 -0.15715886 1.32366585 -6.73226615 -0.00070271 0.03371913 0.65443737 -0.34824911 0.17684659 -0.80486470 1.30473322 -1.67070342 0.66703434 7.83795823 0.00029787 0.00273291 0.50372401 -0.32615597 0.13556588 -0.04057362 -1.22599047 2.77562855 -3.12840011 -6.25671399 -0.00015638 -0.00080932 0.05336442 0.41297158 -0.26913818 1.41379681 -0.51370024 -1.85205003 4.08108004 3.90575993 0.00007450 0.00040776 0.00314236 0.67986261 -0.40228138 -0.62286440 1.78664036 0.01126339 -3.94401337 -2.25601961 -0.00003800 -0.00022186 -0.00135105 0.15231878 0.23039937 -0.88196214 -1.42290555 1.61170505 3.46338398 1.39763008 0.00001797 0.00010538 0.00067787 0.00763238 0.75930236 0.58386316 -0.16438609 -2.29778126 -2.45582908 -0.77579631 -0.00000568 -0.00003332 -0.00022539 -0.00145357 0.18672485 0.26891936 0.84112249 1.44955473 1.05497853 0.27940614 4 -380.3718 -85.4254 -16.4671 -1.7721 * d-type ANO's, max 9 functions can be used 15 9 5746.56406 2397.73826 1033.60018 456.706111 208.703255 99.0819031 48.3633918 24.1120863 11.7721322 5.63413288 2.58784040 0.97690378 0.39076151 0.15630460 0.06252184 0.00043863 -0.00021869 0.00005089 -0.00008547 0.00011083 -0.00014482 0.00009342 -0.00032181 0.00134758 0.00137157 -0.00067356 0.00014997 -0.00022750 0.00025717 -0.00050103 0.00080497 -0.00069198 -0.00207844 0.00716393 -0.00359868 0.00083789 -0.00140442 0.00181606 -0.00238733 0.00159221 -0.00528018 0.02180815 0.03018027 -0.01510597 0.00341806 -0.00536559 0.00637150 -0.01086885 0.01445229 -0.01795674 -0.00127529 0.10456215 -0.05376301 0.01248859 -0.02063158 0.02619706 -0.03651152 0.03042035 -0.07750479 0.26186214 0.25798712 -0.13300606 0.03024526 -0.04767001 0.05695980 -0.09641612 0.12558505 -0.15588174 -0.01121328 0.40169850 -0.20080708 0.04690143 -0.08002996 0.10650560 -0.14003131 0.08579971 -0.31132790 1.46226689 0.31953868 -0.05913298 0.00648507 -0.00461163 -0.00081967 -0.06002599 0.18599946 0.18913687 -3.98853836 0.09260996 0.33994298 -0.09114936 0.14400657 -0.19439747 0.59653998 -1.18154579 1.70331912 4.64241602 0.00482634 0.51818389 -0.15001446 0.30702639 -0.46592539 0.25734223 1.10928031 -3.18278175 -3.42722242 0.00109104 0.26379607 0.01545859 -0.20707233 0.68449784 -1.44130682 0.09268044 2.81558142 1.84873638 -0.00021097 0.02997397 0.33417406 -0.67819030 0.50434841 1.30351354 -1.21398592 -2.01356088 -0.90987830 0.00013791 -0.00265815 0.44831089 -0.01744616 -1.11243599 -0.26659662 1.92937750 1.59694941 0.55382087 -0.00006741 0.00133402 0.32888585 0.50260268 0.22063349 -0.78286265 -1.97753772 -1.09929321 -0.30970173 0.00002233 -0.00041187 0.11229077 0.35051883 0.59875546 0.79851230 1.12179169 0.49618940 0.12065149 3 -66.1645 -9.3707 -0.3273 * f-type ANO's, max 8 functions can be used 11 8 297.417014 140.430996 67.6638393 32.9188205 16.2061517 7.81287663 3.65376495 1.63341877 0.66702382 0.26680953 0.10672381 0.00226431 -0.00244344 0.00247405 -0.00299980 0.00446546 -0.00526794 0.00036307 -0.00673664 0.00864371 -0.00926714 0.00982706 -0.01290646 0.01442248 -0.02152542 0.05229234 -0.07168482 0.03799529 -0.04120135 0.04199088 -0.05102711 0.07340411 -0.09080593 0.03355518 -0.13923300 0.11145963 -0.12158330 0.12887664 -0.16955774 0.20718434 -0.31680259 0.66273431 -1.35559987 0.24068793 -0.25477507 0.25596843 -0.31726457 0.44271472 -0.36228076 -0.45645502 2.87901640 0.34487319 -0.24901637 0.15349167 0.01398369 -0.62089704 1.42453465 -0.76062269 -2.95584620 0.33757443 0.04303989 -0.35914761 0.76764013 -0.45817817 -1.36098096 1.65284075 2.18625541 0.22307445 0.43428157 -0.42092308 -0.30539714 1.24789017 0.44375660 -1.80943683 -1.35773861 0.08103679 0.42400141 0.32821049 -0.67013071 -0.93281569 0.50624393 1.64920246 0.80738265 0.00713979 0.15891737 0.52096913 0.53140806 -0.01895405 -1.08979233 -1.40095369 -0.49665875 0.00111831 0.04131903 0.18054048 0.36094712 0.56792364 0.90668998 0.81525796 0.23223634 1 -1.4748 * g-type ANO's, max 4 functions can be used 4 4 5.952173 2.380869 0.952347 0.360169 0.55585561 -0.73068779 0.70064620 -0.56995883 0.42365084 0.26311789 -0.87455332 1.26419162 0.26132492 0.51395940 0.05300888 -1.46067376 0.02246521 0.32351984 0.76275109 0.92528790 0 * h-type ANO's, max 2 functions can be used 2 2 2.9760 1.1904 0.70771563 -0.92956291 0.42970180 1.08641842 0 ************************************************************************ /W.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * W Tungsten atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5d,5d´,6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3) * * 2p even tempered extension, factor 0.4 (delete 2 add 3) * * 1d even tempered extension, factor 0.4 (delete 2 add 3) * * 2f with tempered extension, factor 0.4 (delete 0 add 2) * * 4g with exponents optimized, CASPT2 * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * W(5D,d4s2) 0.000 CASPT2 1/6 * * W(3P,d4s2) 0.000 CASPT2 1/6 * * W(7S,d5s1) 0.000 CASPT2 1/6 * * W+(6D,d4s1) 0.000 CASPT2 1/6 * * W-(6S,d5s2) 0.000 CASPT2 1/6 * * W(5D,d4s2) 0.010 CASPT2 1/6 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g2h * * Results(eV) * * Contraction CASPT2(W,5D) 3P 7S IP EA * * 6s5p3d1f -16127.42614688 1.389 -0.003 7.635 -0.848 ++ * * 7s6p4d2f1g -16128.19459408 1.347 -0.285 7.542 0.739 * * 8s7p5d3f2g -16128.49466890 1.204 -0.402 7.656 1.166 * * 9s8p6d4f3g -16128.58059192 1.158 -0.341 7.747 1.252 * * 11s10p9d8f4g -16128.62391608 1.141 -0.317 7.764 1.305 * * Primitive -16128.62564911 1.141 -0.315 7.766 1.304 * * Expt:(J-averaged) 1.455 -0.187 7.825 1.368 * * ++ With the small active space * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * using the lowest s2d4 and sd5 states we obtain (largest basis set): * * 5D, J=0 0.000 Computed IP: 7.878(7.864) 5D,J=0->6D,J=1/2 * * 5D, J=1 0.173(0.207) Computed EA: 0.939+(0.815)? (no SOC for W-) * * 7S, J=3 0.365(0.365) * * 5D, J=2 0.406(0.412) * * 5D, J=3 0.598(0.598) * * 5D, J=4 0.785(0.771) * * 3P, J=0 1.414(1.181) * * 3P, J=1 1.566(1.649) * * 3H, J=4 1.662(1.507) * * 3G, J=3 1.693(1.655) * * 3F, J=2 1.843(1.708) * * 3H, J=5 1.859(1.868) (Experimental values within parenthesis) * * 3D, J=2 1.933(1.856)....etc. * ************************************************************************ Options OrbitalEnergies EndOptions 74.00 5 * s-type ANO's, max 11 functions can be used 24 11 50741023.4 10988523.9 2957744.80 882337.774 286817.574 99841.7067 36861.7266 14282.1832 5750.61566 2394.64054 1029.86445 453.278464 206.955243 98.1209067 47.8827744 23.8841988 11.6234129 5.55150980 2.55815733 0.98045408 0.35419263 0.14167705 0.05667082 0.02266833 0.00079926 -0.00030286 0.00014377 -0.00007062 0.00002883 -0.00000801 0.00000907 -0.00002406 0.00003317 -0.00004363 0.00008126 0.00124376 -0.00047214 0.00022419 -0.00011013 0.00004496 -0.00001249 0.00001414 -0.00003749 0.00005168 -0.00006831 0.00012754 0.00319709 -0.00121625 0.00057773 -0.00028381 0.00011590 -0.00003221 0.00003645 -0.00009676 0.00013343 -0.00017496 0.00032540 0.00637777 -0.00243770 0.00115876 -0.00056939 0.00023244 -0.00006460 0.00007312 -0.00019364 0.00026692 -0.00035451 0.00066337 0.01336776 -0.00514898 0.00245079 -0.00120447 0.00049203 -0.00013673 0.00015476 -0.00041145 0.00056758 -0.00073745 0.00136585 0.02649831 -0.01034075 0.00493185 -0.00242559 0.00098998 -0.00027514 0.00031144 -0.00082250 0.00113317 -0.00152881 0.00288383 0.05277138 -0.02106311 0.01008457 -0.00496213 0.00202905 -0.00056387 0.00063821 -0.00170441 0.00235333 -0.00298002 0.00544475 0.10300341 -0.04269701 0.02056580 -0.01014192 0.00413747 -0.00115011 0.00130186 -0.00341539 0.00469977 -0.00658157 0.01266809 0.19318955 -0.08588163 0.04187774 -0.02068658 0.00847942 -0.00235656 0.00266726 -0.00719066 0.00994727 -0.01191726 0.02106972 0.31033455 -0.15643703 0.07797380 -0.03880288 0.01582385 -0.00440055 0.00498169 -0.01287120 0.01766729 -0.02687827 0.05403461 0.33679276 -0.20789133 0.10790681 -0.05401615 0.02234527 -0.00621120 0.00703050 -0.01964891 0.02736720 -0.02582130 0.03786141 0.15514952 -0.03801862 0.01229491 -0.00564384 0.00170176 -0.00047832 0.00054354 0.00140253 -0.00264953 -0.02600209 0.07898579 0.00882308 0.46337700 -0.37721537 0.21270596 -0.08804854 0.02460770 -0.02788668 0.06618469 -0.08990882 0.20421785 -0.48893138 0.00329572 0.55288712 -0.63403521 0.38737265 -0.17092773 0.04783804 -0.05423480 0.16531747 -0.23285815 0.08693666 0.05772273 -0.00256742 0.12480725 0.19722785 -0.17044229 0.08978148 -0.02535151 0.02855032 -0.12143717 0.16033673 0.36007945 -1.33461713 0.00172818 0.00548090 0.91111748 -1.11006772 0.53852818 -0.15479066 0.17741201 -0.39169835 0.61001842 -2.22582111 7.41041672 -0.00106289 -0.00193956 0.25605722 -0.03801334 0.02846234 -0.00699975 0.00884271 -0.25344859 0.40304493 2.08028963 -13.92130078 0.00058680 0.00108743 0.00352236 1.09489169 -0.97858743 0.30458417 -0.36458847 1.68077274 -3.36275286 1.87221647 14.60745877 -0.00026743 -0.00060401 0.00182450 0.30512542 -0.23110838 0.08429251 -0.09164389 -0.93136227 3.99189095 -5.38283793 -9.86800043 0.00010863 0.00026164 -0.00048544 -0.00200805 1.09491590 -0.53195781 0.78156167 -1.58525049 -1.35993993 6.21680441 5.34293984 -0.00005768 -0.00013799 0.00016122 0.00345771 0.32297192 -0.31094635 0.02468711 2.31080721 -2.00069144 -6.42556191 -3.50996597 0.00003440 0.00008315 -0.00009571 -0.00175767 -0.04646704 0.57984179 -1.20203240 -0.02874415 4.32442934 5.78752457 2.44536831 -0.00001652 -0.00003989 0.00004286 0.00079209 0.01422142 0.59599545 -0.17275218 -2.07524681 -4.07967327 -3.69800816 -1.32037724 0.00000481 0.00001167 -0.00001291 -0.00023846 -0.00602443 0.13950591 1.24901104 1.42500214 1.74931089 1.28899662 0.41503096 6 -2563.6007 -447.9470 -105.4530 -22.9376 -3.4387 -0.2641 * p-type ANO's, max 10 functions can be used 21 10 11792960.8 1955356.93 428089.006 111068.891 32887.8914 10932.4020 4035.62545 1628.52897 704.507867 320.271387 151.165034 72.9987553 35.4792334 17.5214558 8.49427995 4.00280181 1.80801499 0.72320599 0.28928239 0.11571296 0.04628518 0.00002960 -0.00001502 0.00000730 -0.00000269 0.00000114 -0.00000380 0.00000433 -0.00000529 0.00000616 -0.00001113 0.00008912 -0.00004528 0.00002200 -0.00000812 0.00000345 -0.00001147 0.00001304 -0.00001591 0.00001883 -0.00003432 0.00027656 -0.00014080 0.00006842 -0.00002526 0.00001072 -0.00003563 0.00004066 -0.00004974 0.00005700 -0.00010201 0.00083336 -0.00042538 0.00020693 -0.00007647 0.00003244 -0.00010801 0.00012255 -0.00014916 0.00018161 -0.00033722 0.00256522 -0.00131619 0.00064052 -0.00023636 0.00010028 -0.00033327 0.00038196 -0.00046911 0.00051452 -0.00089079 0.00800297 -0.00413307 0.00201687 -0.00074651 0.00031670 -0.00105581 0.00119212 -0.00144494 0.00185113 -0.00356864 0.02472806 -0.01294905 0.00632834 -0.00233516 0.00099099 -0.00329189 0.00379555 -0.00468606 0.00484977 -0.00795636 0.07217900 -0.03862754 0.01901748 -0.00705837 0.00299555 -0.01000539 0.01125092 -0.01359179 0.01831293 -0.03674643 0.18176902 -0.10144499 0.05030284 -0.01859917 0.00789864 -0.02625872 0.03051372 -0.03792713 0.03682920 -0.05689290 0.34315771 -0.20219317 0.10211880 -0.03818228 0.01622078 -0.05442911 0.06068285 -0.07286282 0.10929293 -0.23487956 0.37958340 -0.21533900 0.10598073 -0.03876938 0.01646336 -0.05410346 0.06588485 -0.08483096 0.03521120 0.03372415 0.17029394 0.13006633 -0.10897301 0.04326688 -0.01877112 0.06404392 -0.08694077 0.11893391 0.01894771 -0.24091926 0.01574880 0.59347597 -0.47483691 0.19727699 -0.08563380 0.30880895 -0.35703982 0.47115939 -1.06067749 3.25324636 0.00091708 0.37090954 -0.17994594 0.05194636 -0.02028973 0.02982009 -0.04166818 0.00252941 1.16055508 -7.08188433 -0.00062825 0.04168080 0.62538286 -0.33738096 0.15943139 -0.68958898 1.16306988 -1.98217536 1.06381604 8.12035535 0.00026397 0.00287941 0.53768083 -0.36399095 0.15173227 -0.20055804 -0.72328716 2.87942145 -3.59700226 -6.40247230 -0.00014260 -0.00078914 0.06679320 0.39100777 -0.24118508 1.32767768 -1.03213595 -1.53333182 4.37940878 3.91303450 0.00006770 0.00039558 0.00271298 0.69719412 -0.40745198 -0.34092810 1.80129440 -0.54763030 -4.01929908 -2.19243068 -0.00003412 -0.00021995 -0.00099992 0.16187224 0.20026312 -0.99542445 -0.89561170 2.07196538 3.40584215 1.33665560 0.00001618 0.00010386 0.00052162 0.00892584 0.69948561 0.37291657 -0.73893279 -2.39386830 -2.33216725 -0.73413842 -0.00000511 -0.00003286 -0.00017632 -0.00164599 0.27987828 0.46571896 1.04383348 1.31665927 0.96060271 0.26149481 4 -393.2860 -88.8647 -17.3685 -1.9467 * d-type ANO's, max 9 functions can be used 15 9 5750.61566 2394.64054 1029.86445 453.278464 206.955243 98.1209067 47.8827744 23.8841988 11.6234129 5.55150980 2.55815733 0.98045408 0.39218163 0.15687265 0.06274906 0.00047193 -0.00023712 0.00005843 -0.00008524 0.00012182 -0.00014259 0.00012729 -0.00036184 0.00125332 0.00147307 -0.00072902 0.00017260 -0.00023409 0.00029906 -0.00047467 0.00082763 -0.00062488 -0.00142515 0.00775114 -0.00392506 0.00096786 -0.00140963 0.00200892 -0.00236401 0.00216037 -0.00595781 0.02044622 0.03251837 -0.01641168 0.00394399 -0.00547991 0.00727865 -0.01044980 0.01560866 -0.01784954 0.00664425 0.11149354 -0.05785028 0.01424739 -0.02054477 0.02884257 -0.03542907 0.03732787 -0.08471097 0.25159761 0.26998532 -0.14020183 0.03384477 -0.04716333 0.06297182 -0.09020954 0.13297300 -0.14897572 0.04304597 0.40605705 -0.20291815 0.05017060 -0.07444672 0.10991496 -0.12943676 0.10870897 -0.34168081 1.29733488 0.30517079 -0.03740840 0.00059676 0.00370837 -0.01187866 -0.02535497 0.12413570 0.35217748 -3.81822882 0.08177494 0.36978716 -0.10566827 0.15236209 -0.23477824 0.55070678 -1.17781213 1.45388253 4.61053002 0.00343787 0.51300531 -0.15756825 0.26989983 -0.43498038 0.16462801 1.12575073 -3.06172892 -3.52725004 0.00105252 0.23413922 0.04043243 -0.22594216 0.75906752 -1.26301071 0.17904224 2.87725281 1.97397188 -0.00024008 0.02272133 0.37709233 -0.62650505 0.38555250 1.09489236 -1.36177352 -2.11545971 -0.99388224 0.00014138 -0.00163058 0.45053198 0.01199568 -0.98039329 0.01580368 1.99023066 1.63884285 0.59779773 -0.00006934 0.00079457 0.28763463 0.49123493 0.10339381 -1.06212903 -1.87979195 -1.07328204 -0.32664496 0.00002305 -0.00024908 0.09260629 0.39318100 0.64763146 0.93767141 0.98609562 0.45129775 0.12218031 3 -68.9882 -10.0130 -0.3817 * f-type ANO's, max 8 functions can be used 11 8 320.271387 151.165034 72.9987553 35.4792334 17.5214558 8.49427995 4.00280181 1.80801499 0.74274557 0.29709822 0.11883929 0.00214399 -0.00206999 0.00244851 -0.00275893 0.00405244 -0.00523175 0.00118595 -0.00465729 0.00814238 -0.00773298 0.00953093 -0.01211311 0.01367781 -0.01664629 0.05017451 -0.07741501 0.03655450 -0.03541537 0.04218015 -0.04801207 0.06814644 -0.08889265 0.04624547 -0.10931601 0.10883850 -0.10543619 0.12972818 -0.16263425 0.19864457 -0.26330061 0.65436517 -1.43678050 0.23790871 -0.22710901 0.26696617 -0.30976896 0.43187760 -0.42903756 -0.29953801 2.98732590 0.34614148 -0.23271676 0.18444347 -0.03572983 -0.51176057 1.32953953 -1.08387537 -3.04883629 0.34066306 0.00688577 -0.31894656 0.76369905 -0.60300648 -1.04369904 1.96679962 2.23417047 0.22114817 0.38902719 -0.48492496 -0.21051198 1.27384664 0.03825873 -1.96108543 -1.35355803 0.07541590 0.45714841 0.25283143 -0.73936057 -0.80708445 0.84069532 1.61288422 0.76554572 0.00534004 0.21181148 0.53344597 0.50279219 -0.17882172 -1.28057758 -1.24541036 -0.44313490 0.00109726 0.05776817 0.18619733 0.38698074 0.64728249 0.96330833 0.67652968 0.19631843 1 -1.8313 * g-type ANO's, max 4 functions can be used 4 4 6.603991 2.641596 1.056638 0.398231 0.55786129 -0.66894732 0.73547233 -0.59895654 0.41876855 0.17560917 -0.86104923 1.28917032 0.26393857 0.53774986 -0.02399419 -1.44894104 0.02776499 0.36664316 0.75917818 0.90827104 0 * h-type ANO's, max 2 functions can be used 2 2 3.3020 1.3207 0.64934252 -0.97118375 0.49557759 1.05794443 0 ************************************************************************ /Re.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Re Rhenium atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5d,5d´,6s,6p (6/14). CASPT2 Correlation of 4f, 5s, 5p * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3) * * 2p even tempered extension, factor 0.4 (delete 2 add 3) * * 1d even tempered extension, factor 0.4 (delete 2 add 3) * * 2f with tempered extension, factor 0.4 (delete 0 add 2) * * 4g with exponents optimized, CASPT2 * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Re(6S,d5s2) 0.000 CASPT2 1/5 * * Re(4P,d5s2) 0.000 CASPT2 1/5 * * Re(6D,d6s1) 0.000 CASPT2 1/5 * * Re+(7S,d5s1) 0.000 CASPT2 1/5 * * Re(6S,d5s2) 0.010 CASPT2 1/5 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g2h * * Results(eV) * * Contraction CASPT2(Re,6S) 4P 6D IP EA * * 6s5p3d1f -16676.65392221 2.497 2.986 7.281 -4.262++ * * 7s6p4d2f1g -16677.41661820 2.408 2.412 7.450 -2.079 * * 8s7p5d3f2g -16677.74888557 2.242 2.007 7.594 -1.092 * * 9s8p6d4f3g -16677.83889022 2.203 1.939 7.689 -0.772 * * 11s10p9d8f4g -16677.88068207 2.193 1.923 7.720 -0.551 * * Primitive -16677.88243819 2.193 1.925 7.722 - * * Expt:(J-averaged) 1.603§ 1.759 7.834 * * ++ With the small active space * * § Large effects of SOC can be expected, but have not been studied. * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * using the lowest s2d5 and sd6 states we obtain (largest basis set): * * 6S, J=5/2 0.000 Computed IP: not affected by SOC * * 6D, J=9/2 1.629(1.457) Computed EA: -0.08 eV to Re-, d6s2 5D, J=4 * * 6D, J=7/2 1.873(1.762) * * 6D, J=5/2 2.063(1.955) * * 6D, J=3/2 2.198(2.024) * * 6D, J=1/2 2.280(2.137)(Experimental values within parenthesis) * ************************************************************************ Options OrbitalEnergies EndOptions 75.00 5 * s-type ANO's, max 11 functions can be used 24 11 51455622.0 11324122.2 3090072.89 931506.238 305268.261 106911.172 39649.4168 15411.2521 6218.63598 2593.20886 1116.58912 493.094793 225.141404 106.849389 52.1834797 26.0477688 12.7519496 6.13114218 2.85479515 1.12469716 0.42799375 0.17119750 0.06847900 0.02739160 0.00083928 -0.00031947 0.00015194 -0.00007490 0.00003095 -0.00000903 0.00001522 -0.00003348 0.00004691 -0.00003920 0.00008834 0.00126409 -0.00048206 0.00022933 -0.00011306 0.00004672 -0.00001363 0.00002298 -0.00005047 0.00007085 -0.00005973 0.00013416 0.00325441 -0.00124365 0.00059185 -0.00029180 0.00012060 -0.00003518 0.00005933 -0.00013054 0.00018268 -0.00015187 0.00034306 0.00639659 -0.00245595 0.00116963 -0.00057681 0.00023835 -0.00006952 0.00011721 -0.00025720 0.00036172 -0.00030738 0.00068801 0.01333275 -0.00515773 0.00245950 -0.00121309 0.00050154 -0.00014630 0.00024677 -0.00054407 0.00075881 -0.00062107 0.00141265 0.02617977 -0.01025927 0.00490193 -0.00241963 0.00099971 -0.00029161 0.00049144 -0.00107483 0.00152063 -0.00132591 0.00293897 0.05175843 -0.02073110 0.00994296 -0.00490982 0.00203159 -0.00059265 0.00100029 -0.00221738 0.00306376 -0.00239739 0.00555362 0.10025321 -0.04166715 0.02010162 -0.00994893 0.00410962 -0.00119883 0.00201859 -0.00437929 0.00628621 -0.00581684 0.01264464 0.18737202 -0.08327062 0.04065290 -0.02014927 0.00835482 -0.00243769 0.00412000 -0.00923797 0.01251442 -0.00882908 0.02132120 0.30289994 -0.15189849 0.07572847 -0.03781414 0.01562173 -0.00455810 0.00765988 -0.01631131 0.02421799 -0.02531489 0.05319040 0.33871474 -0.20644896 0.10703084 -0.05371956 0.02244519 -0.00655337 0.01113260 -0.02602751 0.03272836 -0.01319119 0.04151824 0.16814503 -0.05839910 0.02466705 -0.01217501 0.00459479 -0.00133354 0.00202486 -0.00007301 0.01102515 -0.05006452 0.08037774 0.01304276 0.42895771 -0.34432276 0.19438380 -0.08166441 0.02391877 -0.03977271 0.07549591 -0.13860516 0.23473566 -0.45694111 0.00296866 0.57126922 -0.64229751 0.39072953 -0.17319883 0.05097822 -0.08788570 0.22604708 -0.23436031 -0.10567723 -0.01027436 -0.00238026 0.14922668 0.10825759 -0.09813739 0.05463891 -0.01642110 0.03105679 -0.13589223 -0.05223127 0.81641609 -1.36629017 0.00164743 0.00603774 0.91777462 -1.09249814 0.53921167 -0.16216529 0.27101622 -0.47771331 1.32962856 -3.06669693 7.63906315 -0.00104539 -0.00141543 0.30458605 -0.17882112 0.10384419 -0.03166021 0.07660225 -0.56046091 -0.10058528 4.00725481 -14.34193348 0.00059162 0.00085311 0.00457531 1.09633553 -0.95380995 0.31300822 -0.62431336 2.64800422 -4.38653442 -1.54894291 15.29475115 -0.00027848 -0.00052953 0.00300610 0.37207931 -0.36611510 0.13425422 -0.15354842 -1.81812007 6.82510542 -1.86236038 -10.79925679 0.00011858 0.00024277 -0.00095556 -0.00268884 1.07108360 -0.53090996 1.28908532 -1.63602086 -5.47390687 4.05250555 6.38083712 -0.00006274 -0.00012824 0.00042175 0.00452429 0.40180528 -0.37225947 -0.23083302 3.67487981 2.84258600 -5.68121395 -4.53308366 0.00003539 0.00007330 -0.00023567 -0.00235198 -0.04241381 0.50808915 -1.72305573 -2.48740986 0.06093783 6.51867769 3.41634634 -0.00001667 -0.00003441 0.00010684 0.00105855 0.01409594 0.70156781 0.78837676 -0.00543551 -1.76188275 -5.36243318 -2.13533284 0.00000482 0.00001003 -0.00003167 -0.00031734 -0.00594831 0.11000701 0.65879536 0.75315270 1.20949498 2.33869064 0.78716387 6 -2642.8979 -463.8023 -109.7119 -24.1076 -3.6920 -0.2744 * p-type ANO's, max 10 functions can be used 21 10 12695250.7 2135159.95 470920.721 122636.516 36337.8008 12054.5546 4433.41941 1782.16407 768.696765 348.938857 164.701499 79.7525604 38.7270246 19.2127894 9.37964430 4.45717749 2.03767905 0.81507162 0.32602864 0.13041145 0.05216458 0.00002976 -0.00001514 0.00000739 -0.00000278 0.00000135 -0.00000421 0.00000494 -0.00000508 0.00000625 -0.00001176 0.00008792 -0.00004479 0.00002185 -0.00000823 0.00000398 -0.00001246 0.00001460 -0.00001498 0.00001873 -0.00003577 0.00027028 -0.00013795 0.00006733 -0.00002533 0.00001226 -0.00003833 0.00004513 -0.00004642 0.00005621 -0.00010424 0.00080431 -0.00041158 0.00020107 -0.00007575 0.00003668 -0.00011488 0.00013395 -0.00013721 0.00017658 -0.00034644 0.00244648 -0.00125835 0.00061502 -0.00023126 0.00011193 -0.00034961 0.00041463 -0.00042782 0.00049589 -0.00087518 0.00755528 -0.00391052 0.00191618 -0.00072317 0.00035037 -0.00109904 0.00127080 -0.00129720 0.00175798 -0.00363586 0.02318770 -0.01216535 0.00597073 -0.00224445 0.00108620 -0.00338989 0.00406098 -0.00420938 0.00459777 -0.00747265 0.06763898 -0.03622649 0.01790296 -0.00677675 0.00328572 -0.01033098 0.01185159 -0.01206421 0.01723228 -0.03763728 0.17181912 -0.09585019 0.04771059 -0.01796451 0.00869712 -0.02715522 0.03293684 -0.03434174 0.03515525 -0.05177547 0.33176572 -0.19511524 0.09883564 -0.03770387 0.01831576 -0.05790736 0.06539960 -0.06630091 0.10533131 -0.25170778 0.38471870 -0.22314024 0.11123368 -0.04146980 0.02001884 -0.06169633 0.08044165 -0.08594051 0.04361081 0.05804302 0.18843363 0.09104385 -0.08393299 0.03383185 -0.01663551 0.05287380 -0.08534529 0.09634057 0.03631174 -0.39109359 0.02120822 0.57506441 -0.45874456 0.19503961 -0.09742701 0.33312294 -0.38478167 0.43407656 -1.02339962 3.63073295 0.00067585 0.40549891 -0.23911352 0.07970166 -0.03612901 0.07751857 -0.15156033 0.12233644 0.92599566 -7.54720862 -0.00048190 0.05465004 0.57850131 -0.31507031 0.17129008 -0.72436707 1.46645251 -2.09640157 1.44844079 8.45957063 0.00019301 0.00304746 0.58175382 -0.40894951 0.20217485 -0.33420787 -1.02298321 3.05094998 -3.93365259 -6.55000435 -0.00011321 -0.00067976 0.08869470 0.34689043 -0.26830050 1.50997432 -0.94374232 -1.88387489 4.51266577 3.90021195 0.00005404 0.00034663 0.00227005 0.72066659 -0.47307569 -0.43215369 2.09342360 -0.04071186 -4.00497706 -2.10831714 -0.00002676 -0.00020046 -0.00050358 0.18261014 0.25066646 -1.06862811 -1.57075142 1.62484040 3.42360881 1.26912469 0.00001276 0.00009403 0.00029224 0.00868120 0.75585538 0.66339871 -0.04336085 -2.31780651 -2.45676895 -0.70176207 -0.00000402 -0.00002983 -0.00010379 -0.00111053 0.18303522 0.27270699 0.75242290 1.47941031 1.08823251 0.25619997 4 -406.4495 -92.3834 -18.2874 -2.0893 * d-type ANO's, max 9 functions can be used 15 9 6218.63598 2593.20886 1116.58912 493.094793 225.141404 106.849389 52.1834797 26.0477688 12.7519496 6.13114218 2.85479515 1.12469716 0.42799375 0.14270152 0.05708060 0.00044148 -0.00022333 0.00005869 -0.00008125 0.00012531 -0.00015353 0.00010514 -0.00033807 0.00130251 0.00136261 -0.00068011 0.00017300 -0.00022834 0.00029591 -0.00050264 0.00080327 -0.00068403 -0.00170930 0.00707418 -0.00360632 0.00094870 -0.00131249 0.00201946 -0.00248073 0.00173384 -0.00545628 0.02096727 0.02972167 -0.01511245 0.00389250 -0.00521833 0.00718619 -0.01095547 0.01456273 -0.01795739 0.00296351 0.10329160 -0.05391067 0.01417470 -0.01947396 0.02926866 -0.03773257 0.03228607 -0.07981566 0.25595411 0.25617054 -0.13421234 0.03474801 -0.04672575 0.06481113 -0.09825844 0.12785567 -0.15798018 0.02989265 0.40129388 -0.20377416 0.05372028 -0.07530246 0.11978994 -0.14801625 0.09494706 -0.32674835 1.37580209 0.32121595 -0.06168812 0.00818410 -0.00879097 -0.00019554 -0.04779414 0.15581294 0.25664540 -3.94452684 0.09421779 0.34183278 -0.10665532 0.15220458 -0.23832447 0.62559964 -1.18559276 1.62269908 4.72639356 0.00501801 0.52027948 -0.17007107 0.26926637 -0.49138323 0.19217004 1.21975774 -3.19841504 -3.59455688 0.00107365 0.25809948 0.01841728 -0.16919072 0.80061289 -1.45697485 -0.07893745 2.90833769 1.98318529 -0.00021584 0.02801538 0.38712991 -0.67372982 0.37146085 1.42694794 -0.91893429 -1.93473063 -0.91217330 0.00010545 -0.00149643 0.51690226 0.07738077 -1.04955878 -0.53444674 1.36665726 1.28043675 0.45153511 -0.00004726 0.00069310 0.27729267 0.65296597 0.43027248 -0.49900413 -1.59394800 -0.89555538 -0.23841871 0.00001796 -0.00026144 0.02264140 0.18552866 0.40844002 0.77532772 1.16226240 0.50709382 0.11226326 3 -71.8796 -10.6789 -0.4421 * f-type ANO's, max 8 functions can be used 11 8 348.938857 164.701499 79.7525604 38.7270246 19.2127894 9.37964430 4.45717749 2.03767905 0.85003742 0.34001497 0.13600599 0.00197145 -0.00171719 0.00239638 -0.00253762 0.00381313 -0.00523634 0.00094315 -0.00210140 0.00741854 -0.00628911 0.00908863 -0.01132395 0.01297599 -0.01479755 0.04890620 -0.08350137 0.03425409 -0.02988803 0.04199967 -0.04531811 0.06578580 -0.08986365 0.04323592 -0.07105273 0.10381377 -0.08998449 0.12985531 -0.15694676 0.19386536 -0.25175161 0.65289825 -1.53012603 0.23102890 -0.20073335 0.27947899 -0.30850349 0.44087410 -0.47396291 -0.24080471 3.11173936 0.34480556 -0.22114561 0.21590664 -0.07801429 -0.46039517 1.36323040 -1.19405306 -3.16654678 0.34519678 -0.03072183 -0.28956823 0.77650319 -0.70828327 -1.03058641 2.07969770 2.31966770 0.22365986 0.33853468 -0.54421996 -0.15604544 1.35764118 -0.00032164 -2.03724683 -1.40051159 0.07446808 0.48768058 0.20388715 -0.79495037 -0.84070236 0.86112937 1.63342687 0.77785288 0.00512805 0.25888757 0.54092573 0.53887310 -0.15549200 -1.28087274 -1.24086280 -0.44096399 0.00092448 0.06177477 0.16520714 0.36424693 0.63664143 0.97913897 0.68537932 0.19700826 1 -2.2067 * g-type ANO's, max 4 functions can be used 4 4 7.245648 2.898259 1.1593034 0.448897 0.55785476 -0.61912123 0.76021266 -0.62297352 0.41300987 0.10235394 -0.84566855 1.31558388 0.26955768 0.54469926 -0.10217409 -1.46985362 0.03442505 0.40247119 0.75967202 0.92210140 0 * h-type ANO's, max 2 functions can be used 2 2 3.6228 1.4491 0.59643019 -1.00458972 0.55147546 1.02995354 0 ************************************************************************ /Os.ano-rcc.Roos.24s21p15d11f4g2h.11s10p9d8f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Os Osmium atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5d,5d´,6s,6p (8/14). CASPT2 Correlation of 5s, 5p * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3) * * 2p even tempered extension, factor 0.4 (delete 2 add 3) * * 1d even tempered extension, factor 0.4 (delete 2 add 3) * * 2f with tempered extension, factor 0.4 (delete 0 add 2) * * 4g with exponents optimized, CASPT2 * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Os(5D,d6s2) 0.000 CASPT2 1/6 * * Os(5F,d7s1) 0.000 CASPT2 1/6 * * Os(3F,d7s1) 0.000 CASPT2 1/6 * * Os+(6D,d6s1) 0.000 CASPT2 1/6 * * Os-(4F,d7s2) 0.000 CASPT2 1/6 * * Os(5D,d6s2) 0.010 CASPT2 1/6 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g2h * * Results(eV) * * Contraction CASPT2(Os,5D) 5F 3F IP EA * * 6s5p3d1f -17237.63649901 1.413 1.145 8.228 -1.847++ * * 7s6p4d2f1g -17238.37449335 1.081 1.157 8.138 -0.042 * * 8s7p5d3f2g -17238.75876218 0.887 1.119 8.233 0.530 * * 9s8p6d4f3g -17238.86818469 0.869 1.128 8.285 0.687 * * 11s10p9d8f4g -17238.92068811 0.875 1.129 8.303 0.765 * * Primitive -17238.92282023 0.879 1.131 8.304 0.764 * * Expt:(J-averaged) 0.798 1.235 8.472 (1.1+-0.2) * * ++ With the small active space * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * using all s2d6, sd7, and d8 states we obtain (9s8p6d4f3g basis set): * * 5D J=4 0.000 Computed IP: 8.501 (expt. 8.438) * * 5D J=2 0.419(0.340) Computed EA: 0.63 eV to Os-, d5s2 4F,J=9/2 * * 5D J=3 0.518(0.516) * * 5D J=1 0.737(0.715) * * 5D J=0 0.772(0.755) * * 5F J=5 0.841(0.638)(Experimental values within parenthesis) * ************************************************************************ Options OrbitalEnergies EndOptions 76.00 5 * s-type ANO's, max 11 functions can be used 24 11 51419338.8 11430256.2 3145931.74 954515.089 314355.910 110485.952 41076.1874 15989.1308 6455.27562 2691.43749 1158.29015 511.339790 233.388566 110.745512 54.1016831 27.0219367 13.2454100 6.38205046 2.98919528 1.20196302 0.46261516 0.18504606 0.07401843 0.02960736 0.00089043 -0.00034051 0.00016224 -0.00008023 0.00003360 -0.00000950 0.00001182 -0.00002783 0.00003920 -0.00005252 0.00009686 0.00131132 -0.00050241 0.00023944 -0.00011843 0.00004959 -0.00001402 0.00001745 -0.00004104 0.00005779 -0.00007782 0.00014398 0.00337896 -0.00129725 0.00061849 -0.00030591 0.00012813 -0.00003623 0.00004508 -0.00010616 0.00014962 -0.00019979 0.00036788 0.00657062 -0.00253462 0.00120931 -0.00059830 0.00025053 -0.00007085 0.00008814 -0.00020720 0.00029158 -0.00039454 0.00073187 0.01364039 -0.00530154 0.00253275 -0.00125325 0.00052506 -0.00014849 0.00018472 -0.00043563 0.00061458 -0.00081326 0.00149021 0.02659933 -0.01047320 0.00501347 -0.00248267 0.00103947 -0.00029394 0.00036571 -0.00085778 0.00120504 -0.00165613 0.00310089 0.05230426 -0.02104845 0.01011410 -0.00501052 0.00210091 -0.00059423 0.00073919 -0.00174960 0.00247550 -0.00319328 0.00575880 0.10068925 -0.04204186 0.02032053 -0.01008973 0.00422365 -0.00119436 0.00148612 -0.00346693 0.00484982 -0.00691941 0.01326720 0.18725882 -0.08355977 0.04086943 -0.02032269 0.00853893 -0.00241596 0.00300509 -0.00716829 0.01020484 -0.01245363 0.02159009 0.30178055 -0.15173175 0.07577081 -0.03795597 0.01589147 -0.00449394 0.00559318 -0.01288673 0.01785200 -0.02770202 0.05592729 0.33798791 -0.20566421 0.10673207 -0.05373789 0.02274944 -0.00644415 0.00801333 -0.01967754 0.02863601 -0.02780316 0.03873506 0.16922246 -0.05827968 0.02437991 -0.01201802 0.00459531 -0.00128020 0.00160718 -0.00148288 -0.00044122 -0.02992480 0.09281550 0.01357661 0.42707724 -0.34368893 0.19474612 -0.08297539 0.02353112 -0.02934844 0.06278250 -0.08201374 0.19894122 -0.49796912 0.00292160 0.57136816 -0.64249034 0.39235260 -0.17627075 0.05040752 -0.06275620 0.16526470 -0.25113145 0.10808100 0.07190467 -0.00235861 0.15024304 0.10678003 -0.09838882 0.05552799 -0.01642288 0.02003334 -0.08396219 0.14103804 0.41572320 -1.60990983 0.00164494 0.00611216 0.91731332 -1.09631736 0.54979516 -0.16000674 0.20223834 -0.41104436 0.58137035 -2.29652042 8.20896166 -0.00105345 -0.00144175 0.30585991 -0.18053340 0.10611096 -0.03238430 0.04157053 -0.30506782 0.67950485 1.78110239 -15.15127715 0.00060447 0.00088640 0.00470591 1.09890268 -0.97612711 0.31389351 -0.41428942 1.61079405 -3.80421713 2.79835308 16.02336584 -0.00029066 -0.00055749 0.00300425 0.37179154 -0.37146385 0.12876256 -0.16796111 -0.54138787 4.21297444 -6.70165458 -11.18814325 0.00012572 0.00025931 -0.00097083 -0.00205602 1.07807172 -0.51610837 0.88241812 -2.09510907 -1.06374492 7.49446360 6.29415826 -0.00006536 -0.00013506 0.00041819 0.00449608 0.40442276 -0.34944431 0.07570762 2.40350203 -2.60389528 -7.13708551 -3.95215943 0.00003619 0.00007563 -0.00022751 -0.00219470 -0.03750393 0.44979728 -1.13427654 0.28903413 4.72734552 5.89437677 2.53410746 -0.00001693 -0.00003557 0.00010474 0.00099586 0.01404360 0.64665972 -0.44514267 -2.31740402 -4.13067642 -3.61942394 -1.32355655 0.00000488 0.00001025 -0.00003019 -0.00029513 -0.00597315 0.21122561 1.35331455 1.47621746 1.69013293 1.23313536 0.40973935 6 -2723.7818 -480.0615 -114.1080 -25.3353 -3.9674 -0.2869 * p-type ANO's, max 10 functions can be used 21 10 13446642.0 2291946.77 509062.807 133056.073 39463.6335 13072.5950 4793.24810 1920.31599 825.964594 374.288348 176.548293 85.5744811 41.5203021 20.6532375 10.1256910 4.83827885 2.22975212 0.89190085 0.35676034 0.14270414 0.05708165 0.00003028 -0.00001545 0.00000757 -0.00000290 0.00000131 -0.00000394 0.00000490 -0.00000540 0.00000683 -0.00001240 0.00008793 -0.00004491 0.00002201 -0.00000843 0.00000382 -0.00001146 0.00001423 -0.00001564 0.00002006 -0.00003723 0.00026815 -0.00013721 0.00006726 -0.00002574 0.00001166 -0.00003495 0.00004358 -0.00004823 0.00006009 -0.00010680 0.00078937 -0.00040495 0.00019868 -0.00007614 0.00003452 -0.00010372 0.00012839 -0.00014024 0.00018445 -0.00035571 0.00237657 -0.00122540 0.00060154 -0.00023003 0.00010423 -0.00031181 0.00039099 -0.00043692 0.00052394 -0.00086835 0.00727366 -0.00377356 0.00185692 -0.00071292 0.00032336 -0.00097425 0.00119819 -0.00129327 0.00178322 -0.00369826 0.02218381 -0.01166299 0.00574912 -0.00219742 0.00099553 -0.00297247 0.00375756 -0.00425519 0.00484411 -0.00713873 0.06460680 -0.03464997 0.01719242 -0.00662135 0.00300544 -0.00908528 0.01110513 -0.01184309 0.01716805 -0.03834695 0.16502109 -0.09209647 0.04602871 -0.01761825 0.00798420 -0.02381909 0.03041962 -0.03497704 0.03766477 -0.04796524 0.32359446 -0.19018057 0.09666238 -0.03752653 0.01706522 -0.05196842 0.06279717 -0.06544332 0.10490239 -0.26430506 0.38754404 -0.22758982 0.11446680 -0.04340780 0.01962191 -0.05739237 0.07739986 -0.09662631 0.06410623 0.07784640 0.20131632 0.06534153 -0.06775246 0.02772691 -0.01275283 0.03700849 -0.06368388 0.09904935 0.02037572 -0.50210825 0.02555487 0.56018848 -0.44689962 0.19382106 -0.09048705 0.29915691 -0.36935843 0.39357892 -0.97434799 3.89842949 0.00049133 0.42813069 -0.27594324 0.09795370 -0.04276148 0.09445686 -0.17178836 0.29169368 0.62929574 -7.86404446 -0.00035412 0.06463463 0.54545067 -0.30109241 0.15234874 -0.59833381 1.24722789 -2.22909048 2.07000905 8.67228862 0.00013021 0.00319839 0.60865670 -0.43956959 0.20806172 -0.44837917 -0.47227601 2.78258092 -4.61510193 -6.61678926 -0.00008653 -0.00058880 0.10391898 0.32427848 -0.23181600 1.36284683 -1.41327066 -1.18102285 4.91048523 3.85219366 0.00004233 0.00030358 0.00214339 0.73400042 -0.47365081 -0.13140990 2.01330280 -0.89119111 -4.06129774 -2.01084126 -0.00002048 -0.00018338 -0.00020301 0.19161135 0.21250372 -1.17417682 -0.97778122 2.30486835 3.26458166 1.17833288 0.00000987 0.00008525 0.00015925 0.00992210 0.70647208 0.45081277 -0.65714303 -2.56328422 -2.19752590 -0.63442740 -0.00000311 -0.00002708 -0.00006274 -0.00116587 0.26974153 0.46220505 0.97929152 1.41186636 0.90864682 0.22476031 4 -419.8863 -96.0057 -19.2520 -2.2942 * d-type ANO's, max 9 functions can be used 15 9 6455.27562 2691.43749 1158.29015 511.339790 233.388566 110.745512 54.1016831 27.0219367 13.2454100 6.38205046 2.98919528 1.20196302 0.48078521 0.19231408 0.07692563 0.00044413 -0.00022631 0.00006169 -0.00007852 0.00012273 -0.00015230 0.00013318 -0.00036602 0.00125915 0.00136133 -0.00068484 0.00018111 -0.00022094 0.00030176 -0.00045173 0.00082747 -0.00064607 -0.00144592 0.00704870 -0.00361996 0.00098799 -0.00125699 0.00196144 -0.00243616 0.00215484 -0.00585838 0.02022051 0.02956244 -0.01514794 0.00405363 -0.00501420 0.00717301 -0.01008633 0.01545228 -0.01787606 0.00580490 0.10284071 -0.05407865 0.01475852 -0.01866491 0.02858753 -0.03649840 0.03788116 -0.08467965 0.24968622 0.25554158 -0.13493787 0.03630059 -0.04503143 0.06483349 -0.09100155 0.13674219 -0.15815365 0.05567298 0.40115931 -0.20527795 0.05614004 -0.07220355 0.11607983 -0.14620849 0.12222262 -0.35168111 1.31614478 0.32172880 -0.06247412 0.00856628 -0.00842257 0.00219518 -0.02775930 0.13780216 0.34411692 -3.91375235 0.09479089 0.34332080 -0.11210878 0.14809036 -0.24408931 0.53829928 -1.22803443 1.53358839 4.81043317 0.00505620 0.52159609 -0.17764556 0.25176838 -0.45049730 0.27252161 1.14609728 -3.24906423 -3.78464237 0.00109310 0.25423444 0.02331056 -0.15224044 0.71694091 -1.39852600 0.24579312 3.13729371 2.19789586 -0.00026171 0.02747316 0.39407688 -0.62715901 0.46143674 1.10725275 -1.45976994 -2.28241310 -1.11126142 0.00013724 -0.00131766 0.46307364 -0.02339567 -0.96944671 0.09479283 2.02535585 1.68113440 0.63442899 -0.00007112 0.00082739 0.26642353 0.51643030 0.01903197 -1.10336436 -1.86271392 -1.08850899 -0.34244649 0.00002230 -0.00021694 0.08683920 0.41275700 0.68013244 0.93481708 0.96005127 0.45660889 0.12786460 3 -74.8565 -11.3843 -0.4604 * f-type ANO's, max 8 functions can be used 11 8 374.288348 176.548293 85.5744811 41.5203021 20.6532375 10.1256910 4.83827885 2.22975212 0.93771572 0.37508629 0.15003452 0.00186873 -0.00142308 0.00232858 -0.00233570 0.00324433 -0.00512698 0.00194174 -0.00008396 0.00700875 -0.00515361 0.00860416 -0.01049281 0.01241693 -0.01168890 0.04535895 0.09056430 0.03299142 -0.02513182 0.04135038 -0.04257894 0.05793306 -0.08760213 0.05828114 0.04102470 0.10126980 -0.07623160 0.12758704 -0.14913320 0.18344214 -0.21341528 0.62849554 1.60709170 0.22795962 -0.17413756 0.28448734 -0.29788643 0.40217699 -0.51651248 -0.06878046 -3.20595646 0.34547474 -0.20292989 0.23513316 -0.11554555 -0.30284041 1.20780945 -1.49662977 3.23452713 0.34816230 -0.05486839 -0.24660201 0.73405025 -0.85486161 -0.61132712 2.33477987 -2.34292541 0.22250725 0.28692584 -0.58000340 -0.03089156 1.31580943 -0.49056700 -2.12759805 1.38484934 0.07107816 0.49964234 0.11745828 -0.84861734 -0.61191812 1.21039577 1.55934608 -0.73734629 0.00458001 0.31031464 0.53513037 0.46390925 -0.40815403 -1.41750456 -1.07206710 0.39410939 0.00093437 0.08159989 0.18633883 0.42626954 0.75072642 0.96432090 0.54375964 -0.16628247 1 -2.6191 * g-type ANO's, max 4 functions can be used 4 4 7.883159 3.153264 1.261305 0.486739 0.54513603 -0.54806471 0.77408788 -0.68080391 0.40174831 -0.01521780 -0.75710876 1.37472800 0.29073748 0.51505270 -0.27665085 -1.45026208 0.06344075 0.48995346 0.77048889 0.86355050 0 * h-type ANO's, max 2 functions can be used 2 2 3.9415 1.5766 0.51796987 -1.04721337 0.62851692 0.98484268 0 ************************************************************************ /Ir.ano-rcc.Roos.24s21p15d11f4g2h.11s10p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Ir Iridium atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5d,5d´,6s,6p (8/14). CASPT2 Correlation of 5s, 5p * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3) * * 2p even tempered extension, factor 0.4 (delete 2 add 3) * * 1d even tempered extension, factor 0.4 (delete 2 add 3) * * 2f with tempered extension, factor 0.4 (delete 0 add 2) * * 4g with exponents optimized, CASPT2 * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Ir(4F,d7s2) 0.000 CASPT2 1/5 * * Ir(4F',d8s1) 0.000 CASPT2 1/5 * * Ir+(5F,d7s1) 0.000 CASPT2 1/5 * * Ir-(3F,d8s2) 0.000 CASPT2 1/5 * * Ir(4F,d7s2) 0.010 CASPT2 1/5 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g2h * * Results(eV) * * Contraction CASPT2(Ir,4F) 4F(s1d8) IP EA * * 6s5p3d1f -17810.69535322 0.851 8.768 -1.052++ * * 7s6p4d2f1g -17811.03038515 0.138 8.833 1.314 * * 8s7p5d3f2g -17811.11951928 0.146 8.829 1.594 * * 9s8p6d4f3g -17811.14057278 0.162 8.828 1.657 * * 11s10p9d8f4g -17811.14943130 0.167 8.835 1.677 * * Primitive -17811.14985279 0.168 8.835 1.677 * * Expt:(J-averaged) 0.137 8.926 1.564(not Jav) * * ++ With the small active space * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * using the s2d7, sd8, and d9 states we obtain (largest basis set): * * 4F J=9/2 0.000(0.000) * * 4F'J=9/2 0.448(0.351) Computed IP: Not computed * * 2P J=3/2 0.584(0.505) Computed EA: Not computed * * 2D J=5/2 0.799(0.717) * * 4F J=7/2 0.844(0.784) * * 4F'J=7/2 0.917(0.881) * * 4F'J=5/2 1.312(1.224) * * 4F J=3/2 1.379(1.311) * * 4F'J=3/2 1.539(1.466) * * 4F J=5/2 1.603(1.514) * * 2P J=1/2 1.655(1.550) * * 4P J=5/2 1.656(1.605) * * 2F J=7/2 1.712(1.622) (Experimental values within parenthesis) * * Orbital energies from d8s1 * ************************************************************************ Options OrbitalEnergies EndOptions 77.00 5 * s-type ANO's, max 11 functions can be used 24 11 51880683.0 11624292.8 3221164.96 982303.716 324727.093 114426.315 42611.1833 16599.7777 6702.00916 2792.83983 1201.01073 529.911917 241.739109 114.670383 56.0256996 27.9955045 13.7356572 6.63048398 3.12127743 1.27896783 0.49712128 0.19884851 0.07953940 0.03181576 0.00093880 -0.00036068 0.00017215 -0.00008543 0.00003618 -0.00001029 0.00001216 -0.00002670 0.00003372 -0.00005376 0.00010792 0.00135649 -0.00052215 0.00024930 -0.00012372 0.00005239 -0.00001490 0.00001761 -0.00003864 0.00004867 -0.00007761 0.00015905 0.00349749 -0.00134903 0.00064432 -0.00031977 0.00013544 -0.00003853 0.00004553 -0.00010001 0.00012653 -0.00020163 0.00039956 0.00673715 -0.00261110 0.00124803 -0.00061955 0.00026236 -0.00007463 0.00008821 -0.00019338 0.00024294 -0.00038762 0.00080949 0.01393530 -0.00544166 0.00260435 -0.00129306 0.00054785 -0.00015585 0.00018417 -0.00040508 0.00051494 -0.00081998 0.00156615 0.02700473 -0.01068326 0.00512324 -0.00254565 0.00107788 -0.00030660 0.00036242 -0.00079281 0.00098781 -0.00157842 0.00349736 0.05283754 -0.02136292 0.01028381 -0.00511201 0.00216763 -0.00061675 0.00072868 -0.00160855 0.00207200 -0.00329343 0.00565317 0.10113358 -0.04242141 0.02054119 -0.01023398 0.00433256 -0.00123230 0.00145717 -0.00317058 0.00387003 -0.00620642 0.01572143 0.18719876 -0.08387160 0.04109501 -0.02050508 0.00871258 -0.00247991 0.00292890 -0.00651643 0.00862838 -0.01366887 0.01810674 0.30076618 -0.15161474 0.07583295 -0.03811486 0.01613943 -0.00459030 0.00543213 -0.01167387 0.01355649 -0.02194960 0.07294695 0.33730075 -0.20491066 0.10644128 -0.05376877 0.02301719 -0.00656077 0.00773773 -0.01773062 0.02583606 -0.04047781 0.00116203 0.17021361 -0.05795862 0.02396120 -0.01179218 0.00455209 -0.00126873 0.00154963 -0.00130136 -0.00817096 0.01088267 0.20821392 0.01407737 0.42566028 -0.34346232 0.19538369 -0.08424296 0.02401869 -0.02857803 0.05715263 -0.04546735 0.08176551 -0.83219101 0.00287687 0.57129753 -0.64261953 0.39404314 -0.17908566 0.05157397 -0.06077733 0.15022010 -0.26580654 0.41873718 0.78496261 -0.00233763 0.15087107 0.10675784 -0.09982938 0.05695818 -0.01706926 0.01949667 -0.08243465 0.28813795 -0.46119065 -2.87648198 0.00164193 0.00617333 0.91694223 -1.10113189 0.55984069 -0.16379833 0.19808324 -0.36948942 0.12336811 -0.32774186 9.88941998 -0.00106043 -0.00147823 0.30611903 -0.17928505 0.10666118 -0.03328500 0.03408337 -0.21893761 0.98565051 -1.43677562 -16.51633010 0.00061633 0.00092196 0.00481003 1.10287605 -0.99955753 0.32537941 -0.39047997 1.23229184 -3.23724097 6.57699071 16.38928433 -0.00030238 -0.00058907 0.00299520 0.36935967 -0.37104540 0.12728687 -0.18468056 -0.03692624 2.83595038 -9.66603386 -10.71890260 0.00013275 0.00028044 -0.00102415 -0.00191427 1.08515059 -0.51971469 0.86249924 -2.41879444 0.62795752 8.86528317 5.48401669 -0.00006783 -0.00014124 0.00039273 0.00429358 0.40365257 -0.34557383 0.08582988 2.36876741 -4.21692593 -7.19171763 -3.04952560 0.00003694 0.00007836 -0.00021769 -0.00202344 -0.03264562 0.43208573 -1.02069030 0.58453714 5.83209634 5.28817449 1.77628134 -0.00001718 -0.00003651 0.00009804 0.00092160 0.01541562 0.63438441 -0.63469124 -2.54645206 -4.59947019 -3.00992304 -0.87169177 0.00000494 0.00001055 -0.00002874 -0.00026791 -0.00506561 0.23754225 1.44103287 1.52421447 1.77552894 0.97720356 0.25992250 6 -2806.1428 -496.5910 -118.5024 -26.4766 -4.1242 -0.2917 * p-type ANO's, max 10 functions can be used 21 10 14238507.0 2455060.95 548575.909 143820.362 42683.9203 14117.3866 5160.50275 2060.39111 883.637027 399.656379 188.328184 91.3135305 44.2713926 22.0667793 10.8547884 5.21016262 2.41732715 0.96693086 0.38677234 0.15470893 0.06188357 0.00003082 -0.00001576 0.00000776 -0.00000301 0.00000133 -0.00000287 0.00000359 -0.00000419 0.00000895 -0.00001797 0.00008815 -0.00004513 0.00002221 -0.00000864 0.00000381 -0.00000824 0.00001032 -0.00001190 0.00002516 -0.00005360 0.00026687 -0.00013690 0.00006739 -0.00002619 0.00001155 -0.00002486 0.00003109 -0.00003668 0.00007934 -0.00015011 0.00077786 -0.00040002 0.00019711 -0.00007673 0.00003386 -0.00007356 0.00009217 -0.00010419 0.00021604 -0.00050959 0.00231987 -0.00119906 0.00059117 -0.00022961 0.00010115 -0.00021638 0.00027039 -0.00032874 0.00073190 -0.00117994 0.00704052 -0.00366116 0.00180925 -0.00070569 0.00031169 -0.00068289 0.00085721 -0.00093254 0.00185580 -0.00527059 0.02134450 -0.01124535 0.00556736 -0.00216109 0.00095119 -0.00201711 0.00251826 -0.00319177 0.00738090 -0.00945553 0.06204592 -0.03332714 0.01660275 -0.00649696 0.00287335 -0.00635404 0.00799674 -0.00835229 0.01589360 -0.05500977 0.15919261 -0.08889979 0.04461333 -0.01733947 0.00762756 -0.01603350 0.02003830 -0.02662275 0.06423397 -0.06605509 0.31631961 -0.18584096 0.09478549 -0.03739479 0.01658625 -0.03734876 0.04722428 -0.04537511 0.07742684 -0.38097547 0.38947601 -0.23082397 0.11697860 -0.04506868 0.01968774 -0.03858888 0.04745761 -0.08202783 0.23027664 0.15651002 0.21268244 0.04372462 -0.05422475 0.02252335 -0.00972216 0.01280748 -0.01813706 0.09563009 -0.39163276 -0.32068513 0.02973598 0.54581270 -0.43588443 0.19252962 -0.08766794 0.21872265 -0.28977202 0.18995803 -0.10285621 3.62214118 0.00033246 0.44703499 -0.30584890 0.11346250 -0.04724882 0.04287376 -0.01951094 0.33159233 -1.22448561 -7.47328105 -0.00022819 0.07407156 0.51590307 -0.28882295 0.13281152 -0.22441041 0.33303672 -1.18680310 4.66080458 7.94698386 0.00006748 0.00336450 0.63022232 -0.46581862 0.23297292 -0.70738352 0.91343826 0.34764112 -6.53617038 -5.65038693 -0.00005964 -0.00049941 0.11746034 0.30677927 -0.21264255 1.12857785 -2.31010413 1.63334037 5.26040565 2.98306107 0.00003082 0.00025976 0.00214659 0.74498566 -0.51725771 0.33786389 1.91591093 -3.02622283 -3.29741607 -1.37230957 -0.00001444 -0.00016574 0.00001960 0.19752258 0.23486815 -1.48924349 -0.23895603 3.52046420 2.14226679 0.72524013 0.00000708 0.00007635 0.00005804 0.01095339 0.70172766 0.47695350 -1.31701669 -2.97184251 -1.24278542 -0.36133263 -0.00000222 -0.00002430 -0.00003082 -0.00086553 0.26635694 0.55312310 1.21371328 1.42647684 0.46699634 0.12142285 4 -433.4585 -99.5964 -20.1289 -2.3805 * d-type ANO's, max 8 functions can be used 15 8 6702.00916 2792.83983 1201.01073 529.911917 241.739109 114.670383 56.0256996 27.9955045 13.7356572 6.63048398 3.12127743 1.27896783 0.51158913 0.20463485 0.08185394 0.00044640 -0.00022914 0.00006498 -0.00006925 0.00009405 -0.00014633 0.00017819 -0.00008217 0.00136034 -0.00068978 0.00019047 -0.00019492 0.00018905 -0.00011470 0.00043167 -0.00242305 0.00702571 -0.00363498 0.00103229 -0.00109998 0.00149080 -0.00231107 0.00282740 -0.00144316 0.02942259 -0.01519361 0.00424070 -0.00439912 0.00482911 -0.00480362 0.01034066 -0.03892411 0.10246395 -0.05428709 0.01542528 -0.01635052 0.02123906 -0.03073845 0.04128785 -0.04904702 0.25508433 -0.13575969 0.03809562 -0.03958163 0.04385912 -0.04499091 0.09492696 -0.34611502 0.40114938 -0.20683956 0.05884116 -0.06283141 0.08745291 -0.14042653 0.16092032 0.01901079 0.32209122 -0.06296078 0.00900332 -0.00670015 -0.01436626 0.08569124 -0.05667921 -0.38895333 0.09516762 0.34551795 -0.11867967 0.12616733 -0.11509180 0.03952771 -0.38276762 2.58391175 0.00509275 0.52290331 -0.18554354 0.20890262 -0.37977387 0.79156236 -0.55479863 -3.90800187 0.00111085 0.24987878 0.02764403 -0.06522361 0.35963522 -1.35045510 2.05309333 3.02717428 -0.00028035 0.02651205 0.40875038 -0.64215652 0.77399319 0.37294129 -2.51023390 -1.72332535 0.00013523 -0.00077326 0.46480010 -0.04643809 -0.98903913 1.02512926 2.27865750 1.02623430 -0.00007369 0.00072384 0.25316394 0.54641438 -0.18855879 -1.68025264 -1.66416399 -0.57854995 0.00002211 -0.00014458 0.07671864 0.42129749 0.82608121 1.08732636 0.75032113 0.22252078 3 -77.7787 -11.9850 -0.3820 * f-type ANO's, max 6 functions can be used 11 6 399.656379 188.328184 91.3135305 44.2713926 22.0667793 10.8547884 5.21016262 2.41732715 1.02367881 0.40947152 0.16378861 0.00178354 -0.00062343 0.00089604 -0.00091352 0.00077779 -0.00596624 0.00668274 -0.00213974 0.00155136 -0.00082396 -0.00645287 0.02058396 0.03197971 -0.01106103 0.01491598 -0.01455085 0.00899721 -0.08761589 0.09927870 -0.03259157 0.02967482 -0.02136610 -0.06036947 0.15322289 0.22571797 -0.08006241 0.11172992 -0.12175913 0.00308160 -0.28986844 0.34647552 -0.11732200 0.11632912 -0.12290033 -0.43583791 1.78464648 0.35072898 -0.12542221 0.25528922 -0.36407093 0.18432346 -2.96318719 0.22073396 0.08571371 -0.47213743 1.21695592 0.99915679 2.36199499 0.06766229 0.52126783 -0.58703211 -0.70297874 -1.65812094 -1.38008634 0.00395018 0.46012016 0.61746169 -0.44888598 1.63676591 0.77132387 0.00086637 0.12712951 0.39451089 0.85597229 -1.01061752 -0.33525494 1 -2.9200 * g-type ANO's, max 4 functions can be used 4 4 3.204732 1.281893 0.512757 0.205103 0.08732649 -0.31677689 0.79173566 -0.96357804 0.60855701 -0.65749275 -0.39315325 1.30084481 0.42876083 0.75383223 -0.47470723 -1.29304352 0.09274020 0.29634700 0.88290818 0.88732985 0 * h-type ANO's, max 2 functions can be used 2 2 1.6023 0.6409 0.64157851 -0.97636179 0.50398455 1.05399473 0 ************************************************************************ /Pt.ano-rcc.Roos.24s21p15d11f4g2h.11s10p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Pt Platinum atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5d,5d´,6s,6p (10/14). CASPT2 Correlation of 5s, 5p * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 1s even tempered extension, factor 0.4 (delete 2 add 3) * * 2p even tempered extension, factor 0.4 (delete 2 add 3) * * 1d even tempered extension, factor 0.4 (delete 2 add 3) * * 2f with tempered extension, factor 0.4 (delete 0 add 2) * * 4g with exponents optimized, CASPT2 * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Pt(3D,d9s1) 0.000 CASPT2 1/5 * * Pt(3F,d8s2) 0.000 CASPT2 1/5 * * Pt+(2D,d9s0) 0.000 CASPT2 1/5 * * Pt-(2S,d9s2) 0.000 CASPT2 1/5 * * Pt(3D,d9s1) 0.010 CASPT2 1/5 * * * * Contraction range: 6s5p3d1f - 11s10p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Pt,4F) 3F IP EA * * 6s5p3d1f -18395.96227702 0.383 8.034 0.429++ * * 7s6p4d2f1g -18396.36752971 0.547 8.910 1.674 * * 8s7p5d3f2g -18396.45934904 0.510 9.042 1.989 * * 9s8p6d4f3g -18396.48280223 0.484 9.009 2.042 * * 11s10p9d8f4g -18396.49258347 0.475 9.016 2.069 * * Primitive -18396.49303766 0.475 9.016 2.069 * * Expt:(J-averaged) 0.397 8.854 2.128(not Jav) * * ++ With the small active space * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * using all s2d8, sd9, and d10 states we obtain (largest basis set): * * 3D J=3 0.000(0.000) * * 1D J=2 0.045(0.096) Computed EA: 2.06 eV to Pt-, d9s2 2S,J=1/2 * * 3F J=4 0.062(0.102) (expt. 2.13 eV) * * 3D J=2 0.756(0.814) * * 1S J=0 0.902(0.761) * * 3F J=3 1.231(1.254)(Experimental values within parenthesis) * * 3D J=1 1.265(1.256) * * 3P J=2 1.712( - ) * * 3F J=2 1.921(1.922) * * 3P J=0 2.089(2.106) * * 3P J=1 2.296(2.302) * * 1G J=4 2.805(2.724) * * 1D J=2 3.303(3.303) * * 1S J=0 6.015( - ) * * Orbital energies from d9s1 * ************************************************************************ Options OrbitalEnergies EndOptions 78.00 5 * s-type ANO's, max 11 functions can be used 24 11 51707796.4 11595526.1 3214697.03 980266.191 323904.526 114043.190 42420.4317 16500.0153 6647.77074 2763.10493 1184.71724 520.197401 237.059995 112.270307 54.8237312 27.3965498 13.3877970 6.43928898 3.01870437 1.26193312 0.48374695 0.19349878 0.07739951 0.03095980 0.00099825 -0.00038532 0.00018423 -0.00009172 0.00003920 -0.00001092 0.00001459 -0.00002766 0.00003749 -0.00005300 0.00010752 0.00143397 -0.00055460 0.00026525 -0.00013207 0.00005644 -0.00001572 0.00002100 -0.00003979 0.00005378 -0.00007624 0.00015737 0.00369295 -0.00143127 0.00068479 -0.00034097 0.00014576 -0.00004058 0.00005424 -0.00010292 0.00013969 -0.00019718 0.00039559 0.00708712 -0.00276018 0.00132161 -0.00065822 0.00028131 -0.00007832 0.00010466 -0.00019814 0.00026719 -0.00037969 0.00079637 0.01462803 -0.00574135 0.00275272 -0.00137126 0.00058638 -0.00016327 0.00021824 -0.00041476 0.00056547 -0.00079465 0.00154512 0.02826126 -0.01124024 0.00540038 -0.00269211 0.00115038 -0.00032028 0.00042793 -0.00080795 0.00108116 -0.00154862 0.00341537 0.05513207 -0.02242492 0.01081626 -0.00539497 0.00230912 -0.00064305 0.00085978 -0.00164124 0.00226529 -0.00314558 0.00558100 0.10510949 -0.04438706 0.02153940 -0.01076652 0.00459946 -0.00128048 0.00171027 -0.00320787 0.00421062 -0.00615089 0.01519570 0.19336662 -0.08739590 0.04292914 -0.02149827 0.00922257 -0.00256930 0.00343753 -0.00662448 0.00938254 -0.01271369 0.01800017 0.30672059 -0.15629561 0.07842135 -0.03955051 0.01689545 -0.00470361 0.00627686 -0.01159062 0.01450033 -0.02225416 0.06923656 0.33408519 -0.20482347 0.10672501 -0.05413612 0.02342279 -0.00653459 0.00876624 -0.01753457 0.02726714 -0.03381865 0.00155303 0.15797701 -0.03480003 0.00924820 -0.00388844 0.00106188 -0.00026720 0.00026714 0.00209879 -0.01291787 0.00455108 0.18488330 0.01009600 0.46085772 -0.37967523 0.21751260 -0.09465546 0.02643037 -0.03514886 0.05959556 -0.05332082 0.11736556 -0.80575313 0.00320658 0.55113724 -0.63370120 0.39394748 -0.18201578 0.05133658 -0.06955864 0.15247212 -0.28582091 0.31252956 0.75338285 -0.00255695 0.12477401 0.20663376 -0.18636737 0.10186416 -0.02951439 0.04152813 -0.12820323 0.36798616 -0.31909124 -2.57797612 0.00176638 0.00564503 0.90838190 -1.12967182 0.58179768 -0.16697405 0.22332400 -0.33632876 0.09822207 -0.69196839 9.22343712 -0.00112166 -0.00216350 0.25226671 -0.01641381 0.01255729 -0.00475670 0.01019978 -0.20145465 1.00718893 -0.42512312 -15.97577391 0.00065150 0.00129195 0.00395953 1.10988872 -1.07707003 0.34725232 -0.49728915 1.39145755 -3.72967620 5.10168043 16.42737962 -0.00032508 -0.00076480 0.00142338 0.28787310 -0.20499328 0.06403364 -0.08669426 -0.45889756 4.00632475 -8.74271763 -11.24532938 0.00014422 0.00036131 -0.00037828 -0.00172063 1.10802115 -0.53625301 1.02123719 -2.05869221 -0.76271944 8.70724661 5.99027290 -0.00007156 -0.00017817 0.00006140 0.00260732 0.32825878 -0.26622321 -0.22997084 2.42456237 -3.08606943 -7.47340951 -3.36526586 0.00003925 0.00009888 -0.00003210 -0.00103968 -0.02617671 0.43535867 -0.89618780 0.26040226 5.15429581 5.86549468 2.04181881 -0.00001829 -0.00004626 0.00001311 0.00045187 0.01239147 0.58572740 -0.54227291 -2.39585721 -4.31810559 -3.47445570 -1.02993317 0.00000527 0.00001333 -0.00000357 -0.00012931 -0.00339916 0.26065418 1.36105885 1.54612946 1.70145934 1.14858324 0.31153868 6 -2890.2278 -513.6286 -123.1262 -27.7662 -4.3979 -0.2898 * p-type ANO's, max 10 functions can be used 21 10 14912173.0 2598160.20 583711.680 153454.638 45572.8142 15053.5125 5488.03841 2184.41878 934.244968 421.683637 198.435132 96.1668581 46.5882772 23.2397165 11.4518900 5.51360842 2.56923213 1.08941356 0.43576542 0.17430616 0.06972246 0.00003163 -0.00001622 0.00000801 -0.00000315 0.00000149 -0.00000297 0.00000373 -0.00000454 0.00000942 -0.00001876 0.00008922 -0.00004579 0.00002263 -0.00000891 0.00000422 -0.00000843 0.00001058 -0.00001275 0.00002611 -0.00005519 0.00026848 -0.00013806 0.00006826 -0.00002686 0.00001271 -0.00002528 0.00003166 -0.00003896 0.00008176 -0.00015375 0.00077589 -0.00039999 0.00019794 -0.00007798 0.00003693 -0.00007409 0.00009314 -0.00011032 0.00022118 -0.00051632 0.00229529 -0.00118923 0.00058889 -0.00023170 0.00010950 -0.00021657 0.00027068 -0.00034221 0.00074093 -0.00119124 0.00691474 -0.00360436 0.00178884 -0.00070569 0.00033460 -0.00067654 0.00085351 -0.00097688 0.00187328 -0.00525381 0.02084949 -0.01100921 0.00547431 -0.00215386 0.00101684 -0.00199472 0.00248593 -0.00326558 0.00737450 -0.00942407 0.06046772 -0.03254028 0.01627858 -0.00643899 0.00305799 -0.00623807 0.00790474 -0.00871963 0.01590830 -0.05443435 0.15552449 -0.08695932 0.04382395 -0.01727564 0.00814977 -0.01585589 0.01973556 -0.02709508 0.06414218 -0.06555035 0.31168200 -0.18321029 0.09380124 -0.03736169 0.01780568 -0.03694886 0.04720589 -0.04840440 0.07871451 -0.38187012 0.39061005 -0.23274960 0.11866550 -0.04660013 0.02180513 -0.03986984 0.04816087 -0.08392473 0.23543102 0.14345841 0.21995838 0.03085144 -0.04636130 0.02029771 -0.00930462 0.01106967 -0.01334585 0.08752529 -0.38841620 -0.31774011 0.03250833 0.53704512 -0.43028337 0.19088784 -0.09384138 0.21516523 -0.29258790 0.21746862 -0.10959783 3.66144436 0.00023994 0.45790846 -0.32271878 0.12702721 -0.05641104 0.05653667 -0.02345136 0.32188839 -1.26704186 -7.57771088 -0.00015033 0.07972962 0.50034036 -0.29280318 0.14481234 -0.23263001 0.31762598 -1.16894975 4.81009472 8.13977048 0.00003057 0.00353214 0.64207804 -0.46582696 0.25314130 -0.69667054 0.96062733 0.19128299 -6.84365199 -5.91345430 -0.00004636 -0.00051591 0.12354130 0.26554295 -0.21843083 1.08245560 -2.38005408 2.04240910 5.76115794 3.27932236 0.00002688 0.00027607 0.00232133 0.73362279 -0.53898278 0.39613270 1.80516332 -3.43117136 -3.66445686 -1.56231248 -0.00001124 -0.00017394 0.00019563 0.24474902 0.23525375 -1.44032309 0.09079092 3.65746231 2.21163428 0.77279139 0.00000568 0.00007674 0.00003209 0.00547290 0.66450626 0.33031867 -1.57018435 -2.92207667 -1.23204413 -0.37507684 -0.00000174 -0.00002462 -0.00002142 0.00235957 0.30491146 0.64854399 1.27466202 1.33725621 0.44771203 0.12388105 4 -447.3949 -103.3796 -21.1420 -2.5667 * d-type ANO's, max 8 functions can be used 15 8 6647.77074 2763.10493 1184.71724 520.197401 237.059995 112.270307 54.8237312 27.3965498 13.3877970 6.43928898 3.01870437 1.26193312 0.50477324 0.20190929 0.08076371 0.00048595 -0.00025137 0.00007318 -0.00008537 0.00010478 -0.00015633 0.00015836 -0.00014404 0.00148167 -0.00075700 0.00021571 -0.00023553 0.00020085 -0.00019185 0.00058313 -0.00226476 0.00772704 -0.00403002 0.00117486 -0.00137009 0.00167632 -0.00249421 0.00255505 -0.00248437 0.03222768 -0.01678000 0.00482585 -0.00538677 0.00526685 -0.00622579 0.01231737 -0.03812800 0.11081664 -0.05925623 0.01730500 -0.02002093 0.02349493 -0.03371720 0.03909033 -0.05888526 0.26968612 -0.14453929 0.04177566 -0.04669210 0.04593985 -0.05499951 0.10820808 -0.33207234 0.40668172 -0.20915596 0.06096719 -0.07155303 0.09117118 -0.13950594 0.12278159 0.00310749 0.30481707 -0.03584084 0.00008564 0.00612315 -0.03551433 0.09576788 -0.02649972 -0.24017219 0.08183845 0.38208133 -0.13555033 0.15322614 -0.12295169 0.10876745 -0.53206238 2.33829054 0.00344619 0.51671227 -0.18674586 0.23696227 -0.40022065 0.71566951 -0.14191462 -3.81258316 0.00108818 0.21331679 0.06616011 -0.15744722 0.55635024 -1.53236851 1.65232063 3.16385150 -0.00031078 0.01859522 0.43347223 -0.70449256 0.52858453 0.82238311 -2.37755891 -1.92276718 0.00013478 0.00092069 0.44816340 0.12430621 -1.05241534 0.57234147 2.35361758 1.17383714 -0.00007702 0.00049183 0.23465025 0.57952693 0.07436690 -1.44508556 -1.84071294 -0.68311710 0.00002209 0.00010447 0.06413675 0.28966400 0.75557386 1.07969862 0.87429182 0.26980045 3 -80.8700 -12.7077 -0.4151 * f-type ANO's, max 6 functions can be used 11 6 421.683637 198.435132 96.1668581 46.5882772 23.2397165 11.4518900 5.51360842 2.56923213 1.08941356 0.43576542 0.17430616 0.00174255 -0.00059723 0.00088742 -0.00087971 0.00081878 -0.00587695 0.00654685 -0.00205651 0.00139671 -0.00057838 -0.00610349 0.01844162 0.03164130 -0.01073330 0.01481921 -0.01388612 0.01000670 -0.08874327 0.09902846 -0.03184282 0.02846847 -0.01913533 -0.05730400 0.13700880 0.22631438 -0.07860979 0.11293135 -0.12079993 0.00578674 -0.27219089 0.34906587 -0.11602591 0.11543544 -0.12117194 -0.43723938 1.79024790 0.35200701 -0.12311840 0.26496183 -0.37052165 0.18478933 -2.98630542 0.21588774 0.08670403 -0.49759481 1.23845107 0.99012565 2.37649943 0.06281365 0.52651823 -0.57717307 -0.75169526 -1.64872070 -1.38049033 0.00327268 0.45838042 0.64004330 -0.40138181 1.64265155 0.77095994 0.00086339 0.12261039 0.36873019 0.84660048 -1.02846767 -0.33643068 1 -3.3473 * g-type ANO's, max 4 functions can be used 4 4 3.361805 1.344722 0.537888 0.215155 0.08804829 -0.32546208 0.80965716 -0.94555681 0.62893817 -0.64737715 -0.44375636 1.27977281 0.41427172 0.79801858 -0.40910821 -1.29366597 0.07546333 0.25757891 0.86691293 0.91636166 0 * h-type ANO's, max 2 functions can be used 2 2 1.6809 0.6723 0.64530488 -0.97386160 0.49996933 1.05586717 0 ************************************************************************ /Au.ano-rcc.Roos.24s21p15d11f4g2h.10s9p8d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Au Gold atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 5d,5d´,6s,6p (11/14). No core correlation * * Basic primitive: 23s21p14d9f from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 2p with exponent 0.40x lowest exponent * * 1d with exponent 0.40x lowest exponent * * 2f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Au(2S,d10s1) 0.000 CASPT2 1/5 * * Au(2D,d9s2) 0.000 CASPT2 1/5 * * Au+(1s,d10) 0.000 CASPT2 1/5 * * Au-(1S,d10s2) 0.000 CASPT2 1/5 * * Au(2S,d10s1) 0.010 CASPT2 1/5 * * * * Contraction range: 6s4p3d1f - 10s9p8d6f4g2h * * Results(eV) * * Contraction CASPT2(Au,2S) 2D IP EA * * MB: 6s4p3d1f -18993.63619449 2.622 7.755 -0.189++ * * DZP:7s5p4d2f1g -18993.95476120 2.185 9.207 1.748 * * TZP:8s6p5d3f2g -18993.99237897 1.684 8.978 2.414 * * QZP:9s7p6d4f3g -18994.00316053 1.658 8.999 2.479 * * large:10s9p8d6f4g -18994.01768255 1.936 9.294 2.210 * * Primitive: -18994.01825507 1.934 9.296 2.211 * * Expt. (J-averaged) 1.744 9.226 2.309 * * ++ With the small active space * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * for (5d)9(6s) we obtain (largest basis set) * * 2D J=5/2 1.332(1.136) * * J=3/2 2.852(2.658) Experimental values within parenthesis) * ************************************************************************ Options OrbitalEnergies EndOptions 79.00 5 * s-type ANO's, max 10 functions can be used 24 10 51355337.8 11629474.1 3252136.26 998349.722 331601.135 117200.254 43712.5627 17030.0473 6865.21544 2852.80422 1222.37730 536.362090 244.356338 115.700795 56.5098052 28.2525743 13.8174786 6.65710702 3.12741640 1.32957611 0.51500788 0.20600315 0.08240126 0.03296050 0.00106316 -0.00041234 0.00019747 -0.00009858 0.00004268 -0.00001172 0.00001461 -0.00002533 0.00003495 -0.00005565 0.00149233 -0.00057995 0.00027783 -0.00013871 0.00006005 -0.00001649 0.00002056 -0.00003563 0.00004904 -0.00007801 0.00384903 -0.00149895 0.00071835 -0.00035865 0.00015529 -0.00004265 0.00005315 -0.00009218 0.00012740 -0.00020295 0.00730274 -0.00285804 0.00137073 -0.00068454 0.00029632 -0.00008137 0.00010145 -0.00017581 0.00024138 -0.00038375 0.01501515 -0.00592215 0.00284412 -0.00142064 0.00061531 -0.00016899 0.00021058 -0.00036540 0.00050730 -0.00080926 0.02880191 -0.01151214 0.00554031 -0.00276937 0.00119863 -0.00032914 0.00041051 -0.00071078 0.00096833 -0.00153589 0.05588940 -0.02284590 0.01103801 -0.00552067 0.00239326 -0.00065738 0.00081874 -0.00142277 0.00200015 -0.00320331 0.10589812 -0.04494077 0.02184561 -0.01094924 0.00473787 -0.00130094 0.00162398 -0.00280596 0.00374959 -0.00591184 0.19382656 -0.08800252 0.04330088 -0.02174456 0.00944761 -0.00259623 0.00322974 -0.00563059 0.00812943 -0.01312839 0.30617708 -0.15653283 0.07866459 -0.03977931 0.01721282 -0.00472624 0.00591215 -0.01016482 0.01294960 -0.02011296 0.33306803 -0.20395166 0.10635981 -0.05409390 0.02370062 -0.00652372 0.00807713 -0.01426622 0.02279237 -0.03786957 0.15782837 -0.03247493 0.00750961 -0.00291204 0.00065059 -0.00014498 0.00034253 0.00014341 -0.00914444 0.01897857 0.01020043 0.46208440 -0.38216815 0.21967647 -0.09688253 0.02668614 -0.03379376 0.05675907 -0.05373713 0.07545782 0.00319610 0.54937136 -0.63258992 0.39480162 -0.18477236 0.05146750 -0.06311583 0.11549757 -0.22842285 0.40365504 -0.00255787 0.12349641 0.21385468 -0.19448800 0.10732829 -0.03076784 0.03572049 -0.07658084 0.27455340 -0.54575661 0.00177464 0.00566573 0.90712330 -1.13401221 0.59345769 -0.16803076 0.21851565 -0.35901162 0.16849188 -0.11586922 -0.00113351 -0.00225510 0.24896339 -0.00373326 0.00383163 -0.00252018 -0.01178358 -0.02542871 0.70901786 -1.60856186 0.00066644 0.00120614 0.00344625 1.11235382 -1.10610677 0.35422510 -0.43282630 0.90058946 -2.77956672 6.81105029 -0.00033693 -0.00082992 0.00114234 0.27944521 -0.18537973 0.05311836 -0.12440179 0.07726966 2.42306450 -10.33051259 0.00015034 0.00052559 0.00026297 -0.00005385 1.11117974 -0.52884798 0.96054132 -2.22333681 1.05784222 9.43332882 -0.00007509 -0.00014804 0.00018913 0.00284063 0.32317977 -0.25561699 -0.11201669 2.04504609 -4.67110934 -7.21384965 0.00004024 0.00010017 -0.00002153 -0.00089673 -0.02196087 0.40226568 -0.92079595 0.95931215 6.03222328 5.12360920 -0.00001865 -0.00004634 0.00000903 0.00039095 0.01184250 0.58565103 -0.63209907 -2.91232096 -4.52512689 -2.83793288 0.00000535 0.00001341 -0.00000178 -0.00010672 -0.00272239 0.28390712 1.41121492 1.69671310 1.67972903 0.90207603 6 -2975.9587 -531.0721 -127.8709 -29.0908 -4.6737 -0.2914 * p-type ANO's, max 9 functions can be used 21 9 15536900.5 2743047.34 620746.976 163862.987 48746.5884 16094.1196 5855.00631 2324.10281 991.471022 446.694052 209.958884 101.721194 49.2517408 24.6008091 12.1504196 5.87017131 2.74943012 1.17230058 0.44814528 0.17925811 0.07170324 0.00003255 -0.00001673 0.00000830 -0.00000330 0.00000145 -0.00000226 0.00000279 -0.00000411 0.00000832 0.00009030 -0.00004646 0.00002307 -0.00000917 0.00000404 -0.00000629 0.00000781 -0.00001146 0.00002214 0.00026991 -0.00013913 0.00006911 -0.00002747 0.00001209 -0.00001879 0.00002309 -0.00003404 0.00007199 0.00077262 -0.00039926 0.00019850 -0.00007898 0.00003475 -0.00005435 0.00006799 -0.00009933 0.00017690 0.00226531 -0.00117648 0.00058530 -0.00023265 0.00010236 -0.00015840 0.00019222 -0.00028533 0.00067246 0.00676825 -0.00353627 0.00176310 -0.00070247 0.00030906 -0.00048632 0.00061798 -0.00089587 0.00133366 0.02028131 -0.01073227 0.00536157 -0.00213139 0.00093795 -0.00144197 0.00171722 -0.00257561 0.00699238 0.05865074 -0.03161799 0.01588739 -0.00634627 0.00279296 -0.00442471 0.00572166 -0.00822721 0.00965074 0.15121726 -0.08463586 0.04284491 -0.01706666 0.00751383 -0.01146920 0.01336989 -0.02031931 0.06357134 0.30595132 -0.17987850 0.09246390 -0.03718406 0.01637917 -0.02628791 0.03509660 -0.04975850 0.03028064 0.39144388 -0.23454955 0.12036178 -0.04782857 0.02106969 -0.03079027 0.03111640 -0.05152898 0.30164885 0.22873815 0.01517155 -0.03662104 0.01658803 -0.00752819 0.00680540 0.00871060 0.00348285 -0.52210973 0.03616095 0.52474414 -0.42166372 0.18889043 -0.08453870 0.14654560 -0.22898938 0.31587647 0.49880013 0.00013177 0.47138622 -0.34373237 0.13951872 -0.06200140 0.06819757 0.01476608 0.03081542 -2.58264079 -0.00003925 0.08766992 0.47779936 -0.28558454 0.13559267 -0.16750624 0.03286842 -0.22339212 6.28809172 -0.00002723 0.00369213 0.65737690 -0.48084820 0.23244567 -0.50033207 1.06494550 -1.55385561 -7.61608700 -0.00001969 -0.00042683 0.13344346 0.24596465 -0.15873600 0.56780104 -1.76653155 3.81997604 5.58279167 0.00001516 0.00023149 0.00170065 0.75100438 -0.55245312 0.74570258 0.53168737 -4.21915619 -2.95263146 -0.00000513 -0.00014231 0.00011161 0.25303417 0.21108823 -1.39445036 1.45879953 3.49096556 1.49471590 0.00000298 0.00006606 -0.00004311 -0.00546997 0.69452405 0.05043638 -2.40225384 -2.42055294 -0.77434366 -0.00000092 -0.00002133 0.00000043 0.00518292 0.28554616 0.86321400 1.49041809 0.98819935 0.26272348 4 -461.5858 -107.2401 -22.1666 -2.7447 * d-type ANO's, max 8 functions can be used 15 8 6865.21544 2852.80422 1222.37730 536.362090 244.356338 115.700795 56.5098052 28.2525743 13.8174786 6.65710702 3.12741640 1.32957611 0.53183044 0.21273218 0.08509287 0.00049220 -0.00025598 0.00007863 -0.00008508 0.00009396 -0.00016990 0.00020931 -0.00018919 0.00149083 -0.00076621 0.00023136 -0.00024710 0.00022905 -0.00026363 0.00053079 -0.00224777 0.00776318 -0.00407128 0.00125245 -0.00135584 0.00149644 -0.00270038 0.00334257 -0.00317174 0.03230648 -0.01691968 0.00514949 -0.00552711 0.00544216 -0.00756513 0.01251212 -0.03851589 0.11103612 -0.05971208 0.01841212 -0.01993801 0.02158748 -0.03746790 0.04915216 -0.07047709 0.27020459 -0.14566550 0.04455252 -0.04792296 0.04740465 -0.06654949 0.11022791 -0.33733055 0.40694299 -0.21030425 0.06464063 -0.06959752 0.07740321 -0.14193990 0.15775871 0.00649778 0.30401136 -0.03427610 -0.00024011 0.00528690 -0.02520437 0.10792210 -0.11042838 -0.17370727 0.08138210 0.38555612 -0.14529316 0.16499862 -0.15321654 0.15614858 -0.43785489 2.24012940 0.00342663 0.51615141 -0.19550859 0.20842372 -0.25888994 0.57866457 -0.29708721 -3.81423784 0.00107804 0.20766116 0.07406019 -0.14448365 0.35050868 -1.30066510 1.88836801 3.26848821 -0.00042232 0.01985518 0.44532784 -0.67740733 0.63043608 0.45766983 -2.53177063 -1.96527030 0.00003893 0.00388978 0.44750820 0.09903425 -0.98369706 0.95661970 2.31777107 1.10813455 -0.00012442 0.00159119 0.22142067 0.61772952 -0.09220337 -1.63576843 -1.70018060 -0.60179877 0.00001070 0.00044328 0.05503681 0.27792441 0.87021756 1.08390331 0.77507162 0.22794727 3 -84.0268 -13.4531 -0.4538 * f-type ANO's, max 6 functions can be used 11 6 446.694052 209.958884 101.721194 49.2517408 24.6008091 12.1504196 5.87017131 2.74943012 1.17230058 0.46892023 0.18756809 0.00168354 -0.00050662 0.00069166 -0.00102887 0.00037010 -0.00689210 0.00633312 -0.00190951 0.00146083 0.00064928 0.00066147 0.01737228 0.03097537 -0.00934693 0.01196261 -0.01573755 0.00569373 -0.10235175 0.09781307 -0.02942963 0.02658759 -0.00717941 0.01365344 0.14041985 0.22524758 -0.06946777 0.09342530 -0.13280775 0.10746774 -0.24086889 0.35046422 -0.10956052 0.11593710 -0.06884518 0.23317869 1.80428499 0.35379720 -0.10139552 0.18941419 -0.38689172 0.25087735 -3.00340423 0.21321191 0.04875739 -0.28477044 0.99049693 -1.53580438 2.28830521 0.05965331 0.49173820 -0.72812980 -0.20820648 1.90584209 -1.21237565 0.00288004 0.50755391 0.54758038 -0.87852408 -1.55097991 0.60200573 0.00080068 0.13108705 0.48695192 1.00986166 0.84339828 -0.23760733 1 -3.7922 * g-type ANO's, max 4 functions can be used 4 4 2.901175 1.160470 0.464188 0.185675 0.11524604 -0.37376928 0.84682141 -0.89062311 0.65466536 -0.58177620 -0.57467181 1.24583574 0.38336347 0.86533930 -0.24850850 -1.30071728 0.03999832 0.18241775 0.81889525 0.97868950 0 * h-type ANO's, max 2 functions can be used 2 2 1.4505 0.5802 0.62113756 -0.98951339 0.52578343 1.04331223 0 ************************************************************************ /Hg.ano-rcc.Roos.25s22p16d12f4g2h.10s10p9d6f4g2h. B. O. Roos, R. Lindh and P.-A. Malmqvist, V. Veryazov and P.-O. Widmark J. Phys. Chem. A, 109. 6575-6579 (2005). ************************************************************************ * Hg Mercury atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 6s,6p (2/4). CASPT2 Correlation of 5d * * Basic primitive: K. Faegri 23s19p14d9f * * Augmented: 2s even tempered extension, factor 0.4 (add 2) * * 3p even tempered extension, factor 0.4 (add 3) * * 2d even tempered extension, factor 0.4 (add 2) * * 3f with tempered extension, factor 0.4 (add 3) * * 4g with exponents optimized, CASPT2 (5d correlated) * * 2h functions added with exp 1.25*g, CASPT2 coefficients * * * * Contraction: State Field Method Weight * * Hg(2S,s2) 0.000 CASPT2 1/4 * * Hg(3P,sp) 0.000 CASPT2 1/4 * * Hg+(2D,s1) 0.000 CASPT2 1/4 * * Hg(2S,s2) 0.010 CASPT2 1/4 * * * * Contraction range: 6s5p3d1f - 10s10p9d6f4g2h * * Results(eV) * * Contraction CASPT2(Hg,2S) 3P IP * * 6s5p3d1f -19603.83322944 4.459 9.238 * * 7s6p4d2f1g -19604.19316281 5.169 10.173 * * 8s7p5d3f2g -19604.23970375 5.221 10.297 * * 9s8p6d4f3g -19604.25011816 5.224 10.323 * * 10s10p9d6f4g -19604.25471178 5.223 10.334 * * Primitive -19604.25504881 5.211 10.334 * * Expt:(J-averaged) 5.181 10.437 * * Polarizability 33.3 (CASPT2) 33.9+-0.3 (expt.) * ************************************************************************ Options OrbitalEnergies EndOptions 80.00 5 * s-type ANO's, max 10 functions can be used 25 10 52311095.5 12004904.5 3398412.62 1053466.23 352643.121 125378.803 46972.2738 18358.5908 7416.84618 3086.36369 1323.96497 582.786344 265.393450 125.737369 61.4474879 30.7434147 15.1121715 7.32946465 3.48638744 1.49957173 0.59713115 0.20832533 0.06626400 0.02650560 0.01060224 0.00111354 -0.00043394 0.00020817 -0.00010432 0.00004558 -0.00001360 0.00002336 -0.00003109 0.00003961 -0.00005841 0.00151521 -0.00059168 0.00028394 -0.00014231 0.00006217 -0.00001855 0.00003187 -0.00004239 0.00005373 -0.00007940 0.00392020 -0.00153387 0.00073635 -0.00036906 0.00016127 -0.00004812 0.00008264 -0.00011002 0.00014061 -0.00020709 0.00732354 -0.00287968 0.00138349 -0.00069360 0.00030302 -0.00009041 0.00015535 -0.00020652 0.00026065 -0.00038588 0.01498748 -0.00593783 0.00285650 -0.00143234 0.00062607 -0.00018685 0.00032075 -0.00042741 0.00055083 -0.00080856 0.02847488 -0.01143069 0.00551028 -0.00276510 0.00120794 -0.00036037 0.00061960 -0.00082242 0.00102305 -0.00152370 0.05488503 -0.02251673 0.01089625 -0.00547057 0.00239309 -0.00071444 0.00122519 -0.00163697 0.00215825 -0.00314031 0.10321872 -0.04392359 0.02138122 -0.01075817 0.00469933 -0.00140153 0.00241372 -0.00319133 0.00382723 -0.00578795 0.18826590 -0.08547042 0.04209819 -0.02121752 0.00930040 -0.00277866 0.00475475 -0.00639092 0.00883821 -0.01263341 0.29901583 -0.15215543 0.07646943 -0.03881213 0.01695951 -0.00505501 0.00873998 -0.01144788 0.01250704 -0.01970011 0.33459965 -0.20264962 0.10556435 -0.05384707 0.02377640 -0.00712382 0.01208423 -0.01663159 0.02714821 -0.03661194 0.17048633 -0.05244657 0.01984041 -0.00954935 0.00369993 -0.00103322 0.00222278 -0.00140205 -0.01526134 0.01252477 0.01469357 0.42863082 -0.34970940 0.20133455 -0.08977177 0.02675266 -0.04740742 0.05906471 -0.02811215 0.07170324 0.00280218 0.56728899 -0.64115107 0.39855129 -0.18721424 0.05691376 -0.09490509 0.13906607 -0.30771894 0.38575045 -0.00230841 0.14738968 0.12530757 -0.11988238 0.06925434 -0.02248847 0.03128525 -0.07243461 0.41228087 -0.45165367 0.00164426 0.00619667 0.91506943 -1.12031583 0.59293085 -0.18104294 0.33608476 -0.39963977 -0.13631010 -0.20281514 -0.00107831 -0.00170585 0.29649999 -0.14653830 0.08963441 -0.03302813 0.01604272 -0.12960041 1.49777734 -1.58882963 0.00064170 0.00108514 0.00471289 1.11884307 -1.08256807 0.38193889 -0.63414696 1.15364481 -4.37714138 6.69454331 -0.00032579 -0.00069002 0.00257601 0.34523612 -0.33208703 0.10614789 -0.32106042 0.09423592 4.81850017 -9.95206468 0.00014223 0.00032553 -0.00087223 -0.00121795 1.11372440 -0.55818692 1.71194851 -3.01161120 -1.91334806 8.85631822 -0.00006020 -0.00013607 0.00024420 0.00315879 0.38119151 -0.33299643 -0.70989162 3.93137640 -1.18331995 -6.12161978 0.00002552 0.00005888 -0.00010632 -0.00101252 -0.01461779 0.61418311 -1.42214014 -2.17580734 2.93930107 4.02229062 -0.00001379 -0.00003187 0.00005552 0.00052608 0.01128299 0.70135739 1.16100887 -0.27905804 -3.98412264 -3.18652527 0.00000796 0.00001845 -0.00003202 -0.00030283 -0.00601154 -0.04711126 0.17485437 1.18258948 3.11226019 2.01636967 -0.00000247 -0.00000573 0.00000991 0.00009361 0.00187496 0.02717337 0.02172431 -0.19297708 -0.69079289 -0.39840277 6 -3063.5071 -549.0769 -132.8841 -30.5973 -5.0925 -0.3261 * p-type ANO's, max 10 functions can be used 22 10 16369430.4 2923564.62 665746.278 176341.910 52520.0218 17323.6604 6286.13361 2487.31052 1058.03692 475.714421 223.313037 108.148839 52.3397495 26.1868051 12.9673095 6.28738986 2.96160374 1.27453491 0.49204983 0.19681993 0.07872797 0.03149119 0.00003322 -0.00001711 0.00000853 -0.00000345 0.00000087 -0.00000202 0.00000223 -0.00000319 0.00000322 -0.00001079 0.00009078 -0.00004681 0.00002333 -0.00000945 0.00000239 -0.00000552 0.00000614 -0.00000879 0.00000887 -0.00002850 0.00026956 -0.00013927 0.00006944 -0.00002813 0.00000710 -0.00001642 0.00001813 -0.00002585 0.00002612 -0.00009070 0.00076434 -0.00039591 0.00019756 -0.00008010 0.00002022 -0.00004681 0.00005234 -0.00007515 0.00007578 -0.00022754 0.00222084 -0.00115603 0.00057730 -0.00023381 0.00005902 -0.00013636 0.00014925 -0.00021173 0.00021423 -0.00081758 0.00657966 -0.00344546 0.00172414 -0.00069992 0.00017669 -0.00040959 0.00046322 -0.00066929 0.00067428 -0.00174581 0.01959228 -0.01038836 0.00520935 -0.00211006 0.00053269 -0.00122911 0.00132766 -0.00186929 0.00189551 -0.00822570 0.05650155 -0.03050690 0.01538269 -0.00626062 0.00158091 -0.00367035 0.00420598 -0.00612040 0.00616241 -0.01315731 0.14612231 -0.08183823 0.04157600 -0.01687392 0.00425196 -0.00985404 0.01074579 -0.01198353 0.01985287 -0.06371805 0.29895828 -0.17572960 0.09059952 -0.03711887 0.00935675 -0.02193361 0.02638573 -0.03125392 0.05058953 -0.02667855 0.39193842 -0.23615322 0.12187701 -0.04938334 0.01245753 -0.02858150 0.02837722 -0.03181987 0.04774973 -0.32102786 0.23929910 -0.00351246 -0.02482196 0.01188875 -0.00310946 0.00629728 0.00287414 -0.00661660 0.01443226 0.54383989 0.04093375 0.50818710 -0.40892141 0.18675090 -0.04774497 0.11443608 -0.15690687 0.20696650 -0.31940908 -0.54401388 0.00002391 0.48747163 -0.36805520 0.15465529 -0.03929240 0.08721271 -0.04566073 -0.01197615 -0.05880656 2.72051344 0.00010551 0.09835793 0.44645310 -0.27360584 0.07331468 -0.16772038 0.09766565 -0.00399512 0.21330042 -6.50369560 -0.00010390 0.00400004 0.67420582 -0.50245089 0.13793673 -0.35734737 0.65488985 -1.04397864 1.66197278 7.84379294 0.00001488 -0.00032241 0.14821739 0.22037010 -0.07908707 0.26225982 -0.85597471 1.73989464 -3.99909452 -5.78662508 0.00000114 0.00016899 0.00277245 0.75972612 -0.28216877 0.83173310 -0.42240267 -0.66276101 4.44002377 3.11192566 0.00000163 -0.00013817 0.00061705 0.26546475 -0.03366484 -0.79524077 1.56360457 -1.27279982 -3.81075054 -1.63398149 -0.00000023 0.00006927 -0.00016413 -0.00809126 0.36947048 -0.67817604 -0.89847070 2.72810832 2.99058382 0.94751509 0.00000013 -0.00003407 0.00006578 0.00941092 0.49210317 0.43561904 -0.80700323 -2.83194991 -1.83428503 -0.47802582 -0.00000004 0.00001085 -0.00001979 -0.00286336 0.29958727 0.47372130 1.10458340 1.44486336 0.66721359 0.15530606 4 -476.1798 -111.3303 -23.3638 -3.0476 * d-type ANO's, max 9 functions can be used 16 9 7416.84618 3086.36369 1323.96497 582.786344 265.393450 125.737369 61.4474879 30.7434147 15.1121715 7.32946465 3.48638744 1.49957173 0.59713115 0.20832533 0.08333013 0.03333205 0.00046047 -0.00024143 0.00007603 -0.00008911 0.00011241 -0.00017160 0.00018911 -0.00006525 0.00015233 0.00137919 -0.00071521 0.00022083 -0.00025931 0.00023554 -0.00019531 0.00043993 -0.00134736 0.00186651 0.00708348 -0.00374462 0.00118120 -0.00138537 0.00174923 -0.00267140 0.00294867 -0.00104821 0.00243031 0.02951516 -0.01558459 0.00485418 -0.00570200 0.00582220 -0.00643476 0.01051366 -0.02175865 0.03146425 0.10284405 -0.05569917 0.01760338 -0.02069866 0.02516182 -0.03667520 0.04344290 -0.03122600 0.05720118 0.25629332 -0.13948572 0.04369140 -0.05145411 0.05316070 -0.06006775 0.09707482 -0.19626077 0.28604775 0.40216051 -0.21163779 0.06681899 -0.07777626 0.09910577 -0.15244742 0.15505951 0.01636721 0.00594502 0.32036900 -0.05978535 0.00836647 -0.00530924 -0.03189133 0.11772328 -0.08836822 -0.22229510 0.16833118 0.09378773 0.35816515 -0.14027344 0.17811005 -0.15585481 0.10352075 -0.37746477 1.43979765 -1.96967262 0.00467284 0.52633093 -0.20871304 0.23587740 -0.37082324 0.70144657 -0.39977513 -2.10138973 3.38170594 0.00107948 0.23171998 0.05217488 -0.12866089 0.51798705 -1.55343648 1.86514781 1.45374570 -2.98875084 -0.00030960 0.02164995 0.45013364 -0.78000549 0.60315382 0.98580941 -2.32154603 -0.49950646 1.89263042 0.00013734 -0.00006422 0.49526816 0.26089698 -1.28004299 0.18684237 1.93253890 -0.12881514 -1.18688534 -0.00006433 0.00012327 0.20968574 0.71582643 0.59710513 -1.15574567 -1.49407806 0.74124683 1.06950503 0.00003406 -0.00005320 0.00004547 0.03043434 0.41504393 1.20166425 0.82085944 -1.41630986 -1.21934100 -0.00001181 0.00001709 0.00636030 0.03137999 0.02897749 -0.04647769 0.12167977 1.32782956 0.90185146 3 -87.3884 -14.3542 -0.6050 * f-type ANO's, max 6 functions can be used 12 6 475.714421 223.313037 108.148839 52.3397495 26.1868051 12.9673095 6.28738986 2.96160374 1.27453491 0.50981396 0.20392558 0.08157023 0.00160386 -0.00050996 0.00068957 -0.00103657 0.00035813 -0.00160096 0.00604027 -0.00191679 0.00131614 0.00084543 0.00068471 0.00604325 0.02996714 -0.00955203 0.01199629 -0.01588066 0.00567330 -0.02217670 0.09559970 -0.03031195 0.02563577 -0.00549468 0.01387051 0.04876474 0.22249937 -0.07247321 0.09519211 -0.13484139 0.09839739 -0.07684821 0.35072110 -0.11548063 0.11512823 -0.06370648 0.21419269 0.46216454 0.35632024 -0.10829994 0.20326783 -0.41326614 0.25497239 -0.52848092 0.21275673 0.05584748 -0.31743587 1.07197057 -1.47013516 -0.02868068 0.05799000 0.52212591 -0.72121736 -0.35244248 1.80252115 0.54082586 0.00247319 0.49853638 0.65162957 -0.75971608 -1.41833456 -0.94994604 0.00088903 0.08748122 0.41224993 1.00437264 0.65123654 1.39268062 -0.00027474 0.00583711 0.00345995 -0.00956794 0.25114903 -1.35356284 1 -4.3908 * g-type ANO's, max 4 functions can be used 4 4 3.251577 1.300631 0.520252 0.208100 0.11553505 -0.35808034 0.86882147 -0.87571701 0.67044785 -0.59172521 -0.60574834 1.21771504 0.36872003 0.90224183 -0.20505608 -1.28737945 0.02947331 0.15619108 0.79397294 1.00380993 0 * h-type ANO's, max 2 functions can be used 2 2 1.6258 0.6503 0.60846016 -0.99733755 0.53906246 1.03649294 0 ************************************************************************ /Tl.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Tl Tallium atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 6s and 6p orbitals. 5d correlated in CASPT2 * * Basic primitive: 23s21p14d9f from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 3f with exponent 0.40x lowest exponent * * 4g with exponents 5/3 times d * * * * Contraction: State Field Method Weight * * Tl(2P,s2p) 0.000 CASPT2 1/4 * * Tl(4P,sp2) 0.000 CASPT2 1/4 * * Tl+(1S,s2) 0.000 CASPT2 1/4 * * Tl(2P,s2p) 0.010 CASPT2 1/4 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g * * Results(eV) * * Contraction CASPT2(Tl,2P) IP 4P * * MB: 6s5p3d1f -20226.4138179996 4.753 4.702 * * DZP:7s6p4d2f1g -20226.7892376023 5.215 5.822 * * TZP:8s7p5d3f2g -20226.8460536127 5.402 5.934 * * QZP:9s8p6d4f3g -20226.8600444426 5.447 5.941 * * large:11s10p9d6f4g -20226.8676881209 5.465 5.952 * * Primitive: -20226.8686372828 5.465 5.936 * * Expt (J averaged). 5.462 5.637 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2p, sp2, and p3 * * we obtain(largest basis set): * * 2P J=1/2 0.000 IP(2P,J=1/2 to 1P, J=0): 6.08 (6.11) * * J=3/2 0.893(0.966) EA(2P,J=1/2 to 3P, J=0): 0.24 (0.2?) * * Expt data within parenthesis * * * * The Tl dimer 3Pi_u state: CASPT2 results with 6s,6p active * *(6/8) with and without counterpoise correction (CP). Contraction: * * 11s10p9d6f3g 5d correlated at the CASPT2 level, no level shift, * * Focktype=G1. Spin-orbit coupling included using the RASSI-SO method * * Including the electronic states: 3Piu, 3Su+, 3Su+, 1Su-, The GS * * potential is 3Piu(0_u-). * * * * Method: CAS(no CP) CAS(CP) PT2(no CP) PT2(CP) with SO Expt. * * R_e(A) 3.209 3.216 3.025 3.050 3.066 3.00 * * D_0(eV) 0.909 0.896 1.092 1.029 0.492 0.43 * * omega_e 73 73 88 85 79 80 * ************************************************************************ Options OrbitalEnergies EndOptions 81.00 4 * s-type ANO's, max 11 functions can be used 25 11 52876109.2 12313185.4 3534355.41 1108111.75 374389.921 134075.870 50511.8361 19823.4029 8031.78524 3348.84262 1438.86880 635.410132 289.310904 137.138281 67.0399606 33.5585331 16.5924296 8.09886227 3.89375819 1.69484931 0.69435657 0.25270070 0.08395781 0.03358312 0.01343325 0.00117233 -0.00045906 0.00022059 -0.00011091 0.00004907 -0.00001585 0.00002768 -0.00003290 0.00003963 -0.00006798 0.00003714 0.00154036 -0.00060444 0.00029054 -0.00014610 0.00006464 -0.00002088 0.00003646 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0.00949500 -0.01116272 0.01179205 -0.01949892 0.01848464 0.33522339 -0.20069326 0.10440324 -0.05338562 0.02383462 -0.00773072 0.01328546 -0.01618293 0.02421563 -0.04376508 0.00213478 0.18388297 -0.07190469 0.03172464 -0.01594117 0.00671477 -0.00209190 0.00428636 -0.00402115 -0.00858282 0.02085930 0.05136543 0.02036564 0.39153268 -0.31534335 0.18168874 -0.08216695 0.02648450 -0.04826368 0.05471013 -0.02886414 0.03459759 -0.20180332 0.00229719 0.58252718 -0.64391831 0.39838958 -0.18841213 0.06201714 -0.10429998 0.13332708 -0.26367436 0.50568049 0.17629715 -0.00194200 0.17541255 0.03218981 -0.04416013 0.03026993 -0.01153590 0.00950149 -0.03331199 0.29303938 -0.64060306 -0.72271503 0.00143297 0.00726651 0.91201881 -1.08946552 0.58466164 -0.19318847 0.37237609 -0.41392899 -0.01424353 0.23556630 2.43872114 -0.00097485 -0.00101939 0.35155503 -0.29759591 0.18082627 -0.06761100 0.06311518 -0.15174865 1.25346122 -2.73430494 -3.75132453 0.00059468 0.00072540 0.00705836 1.10502763 -1.04288373 0.39905545 -0.66198947 1.04315892 -3.58872433 8.58492118 3.13588401 -0.00030865 -0.00053657 0.00399963 0.42348999 -0.49006370 0.18132339 -0.51808657 0.38619888 3.37180023 -11.80279425 -1.35990360 0.00013879 0.00026677 -0.00151265 0.00023557 1.09843456 -0.59273719 2.01834559 -3.28257064 -0.18625329 10.09147680 -0.04494990 -0.00006121 -0.00011595 0.00053372 0.00438873 0.45582075 -0.42865510 -0.83450210 3.99779899 -2.75638217 -6.72598883 0.74423315 0.00002651 0.00005179 -0.00023753 -0.00157884 -0.01468588 0.64687407 -1.44765500 -1.98200280 4.08735337 4.05159611 -1.31942537 -0.00001397 -0.00002708 0.00012087 0.00083000 0.01322312 0.71318641 1.16425792 -0.67178004 -4.53727858 -2.68624435 2.66826158 0.00000772 0.00001512 -0.00006769 -0.00045558 -0.00667970 -0.04506184 0.19121329 1.46312480 3.13464500 1.38203054 -4.00246929 -0.00000236 -0.00000462 0.00002064 0.00013923 0.00206811 0.02549614 0.02644573 -0.21255090 -0.60205216 -0.15920569 2.66503124 6 -3152.8606 -567.6053 -138.1217 -32.2386 -5.6079 -0.4474 * p-type ANO's, max 10 functions can be used 22 10 17614636.0 3209031.18 739233.870 197212.851 58955.0231 19455.6718 7044.35047 2777.85504 1177.94273 528.705442 248.041086 120.203083 58.2534387 29.3092509 14.6038189 7.14680883 3.43074007 1.50235962 0.62213350 0.15436575 0.04589897 0.01835959 0.00003330 -0.00001720 0.00000860 -0.00000355 0.00000086 -0.00000194 0.00000254 -0.00000294 0.00000440 -0.00000967 0.00008872 -0.00004586 0.00002295 -0.00000947 0.00000228 -0.00000517 0.00000679 -0.00000796 0.00001185 -0.00002461 0.00026089 -0.00013510 0.00006763 -0.00002791 0.00000673 -0.00001527 0.00001993 -0.00002288 0.00003429 -0.00007917 0.00072872 -0.00037830 0.00018953 -0.00007829 0.00001888 -0.00004258 0.00005625 -0.00006714 0.00009943 -0.00018824 0.00208747 -0.00108881 0.00054594 -0.00022524 0.00005439 -0.00012374 0.00016026 -0.00017867 0.00027033 -0.00070763 0.00610133 -0.00320114 0.00160810 -0.00066521 0.00016024 -0.00035985 0.00048057 -0.00059404 0.00087074 -0.00133811 0.01798606 -0.00954911 0.00480759 -0.00198341 0.00047953 -0.00109663 0.00140257 -0.00149390 0.00229484 -0.00714763 0.05165946 -0.02790431 0.01411882 -0.00585589 0.00140920 -0.00314809 0.00426107 -0.00547975 0.00794361 -0.00909384 0.13453765 -0.07523352 0.03835240 -0.01584992 0.00383900 -0.00883013 0.01113412 -0.01123292 0.01759731 -0.06557332 0.28189610 -0.16517222 0.08534899 -0.03563519 0.00856246 -0.01895831 0.02627796 -0.03604634 0.05136779 -0.02711866 0.39026767 -0.23709190 0.12329170 -0.05091054 0.01241779 -0.02933830 0.03457907 -0.02521172 0.04501110 -0.34152427 0.26382381 -0.04715465 0.00330217 -0.00026709 -0.00032861 0.00391468 0.00471099 -0.04353006 0.04557929 0.53421167 0.05429769 0.45835189 -0.36772134 0.17149155 -0.04119806 0.08626305 -0.14030762 0.26603585 -0.36103108 -0.62660834 -0.00002750 0.52497491 -0.42172897 0.18498314 -0.04701472 0.12489504 -0.10892587 -0.09117045 0.04576066 3.13513711 0.00050537 0.13152019 0.34691863 -0.21887389 0.06011079 -0.17662880 0.13067259 0.26029291 -0.16726276 -7.08603726 -0.00032378 0.00525312 0.70900112 -0.53463556 0.13297963 -0.24965243 0.58581152 -1.64554353 2.27776112 8.20588300 0.00011373 0.00022439 0.20211204 0.10863845 -0.02839325 -0.03318929 -0.45681838 2.56404476 -4.29884772 -5.74966570 -0.00003927 -0.00006085 0.00553109 0.75780201 -0.28886386 1.09926335 -1.10908463 -1.66992713 4.00752193 2.77671162 0.00001599 -0.00003460 0.00090663 0.33054427 -0.03804610 -0.90504207 1.79949040 0.27829026 -2.28317739 -1.01677025 -0.00000397 0.00000472 -0.00015037 0.01225017 0.61818587 -0.66132136 -1.29337113 0.68786769 1.24240930 0.31745370 0.00000214 -0.00000286 0.00007736 -0.00214327 0.50633343 0.93200255 0.46349625 -1.60646017 -1.34561848 -0.20927631 -0.00000090 0.00000122 -0.00003220 0.00077759 0.00633427 0.00828433 0.37538715 1.47983401 0.95089619 0.10902140 5 -491.1329 -115.6036 -24.6840 -3.4464 -0.1918 * d-type ANO's, max 9 functions can be used 16 9 8031.78524 3348.84262 1438.86880 635.410132 289.310904 137.138281 67.0399606 33.5585331 16.5924296 8.09886227 3.89375819 1.69484931 0.69435657 0.25270070 0.10108028 0.04043211 0.00042924 -0.00022641 0.00007509 -0.00007884 0.00007484 -0.00010142 0.00016945 -0.00019123 0.00016019 0.00126698 -0.00066210 0.00021495 -0.00022764 0.00019162 -0.00017748 0.00017133 -0.00047688 0.00227727 0.00642067 -0.00341407 0.00113438 -0.00119169 0.00113339 -0.00154057 0.00258125 -0.00290454 0.00239736 0.02676181 -0.01422499 0.00466072 -0.00492743 0.00431806 -0.00463562 0.00590187 -0.01091894 0.03732705 0.09450947 -0.05143839 0.01711590 -0.01804348 0.01690197 -0.02201911 0.03549803 -0.04377512 0.06332594 0.24149934 -0.13244980 0.04366602 -0.04628858 0.04086866 -0.04467115 0.05856875 -0.10551359 0.35180346 0.39548613 -0.21122987 0.07034176 -0.07341110 0.06951393 -0.09469815 0.15762701 -0.16510113 0.01168894 0.33660515 -0.08558759 0.01843774 -0.01616302 0.00260292 0.03002393 -0.10711487 0.06082813 0.28269293 0.10845271 0.32507887 -0.13561758 0.15699394 -0.13648435 0.11604335 -0.09486137 0.44416333 -2.52169560 0.00688075 0.53244335 -0.22526147 0.22970874 -0.23200937 0.38780185 -0.74747010 0.40206625 4.13935303 0.00110380 0.26007349 0.02435488 -0.07744267 0.19430275 -0.56195467 1.59943798 -1.96768595 -3.50580894 -0.00030681 0.02868616 0.44864245 -0.72625999 0.68606237 -0.40041747 -1.04976183 2.51540092 2.05738607 0.00014368 -0.00048686 0.50582353 0.14308007 -0.83874678 1.18343889 -0.12694153 -2.20083750 -1.08628921 -0.00006763 0.00032991 0.20212964 0.69958061 -0.09337991 -0.94331392 1.21524890 1.88460900 0.62169029 0.00003464 -0.00015792 0.00054555 0.14588823 0.57392343 -0.17962412 -1.75305756 -1.53447357 -0.38851304 -0.00001188 0.00005180 0.00526139 0.07357489 0.39868949 0.85077480 1.09305513 0.71605616 0.15387581 3 -90.9108 -15.3686 -0.8389 * f-type ANO's, max 6 functions can be used 12 6 528.705442 248.041086 120.203083 58.2534387 29.3092509 14.6038189 7.14680883 3.43074007 1.50235962 0.60094385 0.24037754 0.09615102 0.00138483 -0.00045275 0.00055535 -0.00086605 0.00100401 -0.00026845 0.00519346 -0.00174772 0.00109980 0.00092184 -0.00221629 0.00150930 0.02656951 -0.00875192 0.00993715 -0.01336838 0.01427515 -0.00413582 0.08644121 -0.02882325 0.02232044 -0.00276886 -0.01022592 0.01479402 0.20757630 -0.06989017 0.08159965 -0.11134699 0.13692120 0.03237059 0.34256956 -0.11984255 0.11222151 -0.05076532 0.05838273 0.28017833 0.36080342 -0.11504116 0.18831917 -0.37188702 0.52288499 0.08482413 0.22841348 0.02578947 -0.21098650 0.75176775 -1.50846344 -1.11829010 0.06805752 0.51711397 -0.75245310 0.12155069 1.33535996 1.55859168 0.00305726 0.51844067 0.54224561 -1.02912678 -0.49854276 -1.61066407 0.00094333 0.08487188 0.51191663 0.89639015 -0.40998142 1.58535487 -0.00030719 0.00710381 0.03134591 0.22338945 0.86115348 -1.09242224 1 -5.1010 * g-type ANO's, max 4 functions can be used 4 4 2.824748 1.157260 0.421168 0.168467 0.23485799 -0.56608091 0.99626745 -0.55784537 0.70663229 -0.17998097 -1.03522067 0.88951857 0.24555770 0.86850840 0.35705760 -1.17842492 0.00027036 0.04347012 0.46718501 1.18531636 0 ************************************************************************ /Pb.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Pb Lead atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 6s and 6p orbitals. 5d correlated in CASPT2 * * Basic primitive: 23s21p14d9f from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 3f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * * * Contraction: State Field Method Weight * * Pb(3P,s2p2) 0.000 CASPT2 1/8 * * Pb(1D,s2p2) 0.000 CASPT2 1/8 * * Pb+(2P,s2p1) 0.000 CASPT2 1/8 * * Pb-(4S,s2p3) 0.000 CASPT2 1/8 * * Pb(3P,s2p2) 0.010 CASPT2 1/2 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g * * Results(eV) * * Contraction CASPT2(Pb,3P) 1D IP EA * * MB: 6s5p3d1f -20861.7053421497 0.891 6.686 0.081 * * DZP:7s6p4d2f1g -20862.0852023373 0.860 7.052 0.982 * * TZP:8s7p5d3f2g -20862.1607573102 0.745 7.083 1.321 * * QZP:9s8p6d4f3g -20862.1796740101 0.670 7.115 1.385 * * large:11s10p9d6f4g -20862.1897334021 0.651 7.121 1.396 * * Primitive: -20862.1904746943 0.651 7.121 1.395 * * Expt (J averaged). 1.603 7.522 1.298 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2p2, sp3, and p4 * * we obtain(largest basis set): * * 3P J=0 0.000 IP(3P,J=0 to 2P, J=1/2): 7.31 (7.52) * * J=1 0.826(0.971) EA(3P,J=0 to 4S, J=3/2): 0.38 (0.36) * * J=2 1.196(1.320) * * 1D J=2 2.358(2.660) * * 1S J=0 3.500(3.653) Expt data within parenthesis * ************************************************************************ Options OrbitalEnergies EndOptions 82.00 4 * s-type ANO's, max 11 functions can be used 25 11 53286308.1 12563091.6 3649632.71 1155667.46 393662.372 141880.712 53715.8205 21155.9239 8592.02151 3587.69911 1543.12835 682.751108 310.809922 147.336687 72.0274889 36.0688738 17.9146370 8.78523935 4.25459609 1.87416029 0.78526814 0.29369027 0.10014454 0.04005781 0.01602312 0.00123695 -0.00048674 0.00023426 -0.00011816 0.00005300 -0.00001783 0.00002871 -0.00003665 0.00003875 -0.00007554 0.00004082 0.00157486 -0.00062104 0.00029900 -0.00015084 0.00006766 -0.00002275 0.00003666 -0.00004678 0.00004927 -0.00009573 0.00005219 0.00411074 -0.00162401 0.00078215 -0.00039457 0.00017700 -0.00005954 0.00009587 -0.00012238 0.00012969 -0.00025337 0.00013619 0.00741927 -0.00294566 0.00141978 -0.00071645 0.00032136 -0.00010808 0.00017417 -0.00022222 0.00023331 -0.00045198 0.00024826 0.01505097 -0.00601857 0.00290457 -0.00146591 0.00065775 -0.00022127 0.00035613 -0.00045476 0.00048480 -0.00095237 0.00050495 0.02801240 -0.01134671 0.00548705 -0.00277144 0.00124315 -0.00041805 0.00067425 -0.00085987 0.00089368 -0.00171497 0.00096477 0.05327655 -0.02202650 0.01069073 -0.00540193 0.00242534 -0.00081615 0.00131187 -0.00167675 0.00181689 -0.00362185 0.00185094 0.09863867 -0.04223383 0.02061465 -0.01043958 0.00468352 -0.00157460 0.00254495 -0.00324157 0.00328459 -0.00615096 0.00367490 0.17847075 -0.08111529 0.04003113 -0.02030022 0.00912901 -0.00307420 0.00492733 -0.00631157 0.00708330 -0.01455084 0.00688281 0.28538789 -0.14419831 0.07249952 -0.03701810 0.01662228 -0.00558569 0.00907353 -0.01152345 0.01096930 -0.01924567 0.01338877 0.33478996 -0.19872440 0.10329430 -0.05295906 0.02394591 -0.00808456 0.01281819 -0.01655581 0.02097677 -0.04714054 0.01719381 0.19360405 -0.08446466 0.03926337 -0.01999612 0.00872058 -0.00286615 0.00521329 -0.00613688 -0.00332194 0.02390007 0.01083776 0.02521078 0.36402626 -0.29109947 0.16798550 -0.07714292 0.02592346 -0.04363057 0.05459062 -0.03074179 0.01416899 -0.07658288 0.00188799 0.59060082 -0.64193206 0.39637478 -0.18932743 0.06483622 -0.10066234 0.13379470 -0.21713666 0.56395932 -0.13481287 -0.00160778 0.19706677 -0.03270401 0.00662576 0.00374478 -0.00270119 -0.00591430 -0.00416507 0.19002153 -0.72393417 -0.01823188 0.00122738 0.00850228 0.90179309 -1.05948353 0.57735939 -0.19943491 0.35439295 -0.44699982 0.09785217 0.43835534 0.76062934 -0.00086345 -0.00047110 0.39332371 -0.40295351 0.24581970 -0.09313260 0.09952041 -0.16061609 0.95134698 -3.19963121 -0.26236550 0.00053790 0.00041879 0.01011903 1.08402897 -1.01302529 0.40377013 -0.61726772 0.96432029 -2.70241156 9.15238324 -2.19267238 -0.00028475 -0.00039563 0.00495967 0.48278158 -0.60413479 0.24341460 -0.58900263 0.69208262 1.90374503 -12.06113464 4.21126613 0.00013154 0.00020842 -0.00198593 0.00259362 1.08399948 -0.61913807 1.89916324 -3.64413767 1.44659180 9.84566581 -4.42449942 -0.00005940 -0.00009306 0.00076978 0.00524871 0.51200330 -0.49040584 -0.51217441 4.04503515 -4.10147431 -6.01810140 3.75867401 0.00002581 0.00004285 -0.00035467 -0.00185898 -0.01498951 0.66592448 -1.67821821 -1.62825585 4.84335144 2.91951641 -3.31980409 -0.00001347 -0.00002070 0.00015726 0.00118597 0.01263344 0.69950064 1.12522169 -1.06052259 -4.56588749 -0.95411233 4.11343211 0.00000718 0.00001170 -0.00009306 -0.00055806 -0.00683447 -0.01205948 0.29708789 1.53764292 2.63607428 -0.53399464 -4.73445385 -0.00000217 -0.00000352 0.00002774 0.00017278 0.00208151 0.02089964 0.03191154 -0.14236833 -0.24677807 0.81133562 2.70163170 6 -3243.9640 -586.5809 -143.4985 -33.9270 -6.1307 -0.5629 * p-type ANO's, max 10 functions can be used 22 10 18424232.6 3401762.55 789635.475 211624.228 63404.1081 20924.9750 7562.84898 2974.21901 1257.78781 563.372044 263.909129 127.784575 61.9403223 31.2051312 15.5810598 7.65220691 3.69552968 1.63409775 0.69245606 0.18951736 0.05915108 0.02366043 0.00003414 -0.00001767 0.00000888 -0.00000373 0.00000094 -0.00000183 0.00000230 -0.00000269 0.00000525 -0.00001043 0.00008940 -0.00004632 0.00002328 -0.00000977 0.00000247 -0.00000479 0.00000602 -0.00000711 0.00001392 -0.00002611 0.00026121 -0.00013557 0.00006815 -0.00002861 0.00000723 -0.00001406 0.00001763 -0.00002053 0.00003989 -0.00008315 0.00072244 -0.00037590 0.00018911 -0.00007946 0.00002007 -0.00003886 0.00004893 -0.00005849 0.00011518 -0.00019751 0.00205044 -0.00107188 0.00053971 -0.00022650 0.00005726 -0.00011168 0.00013972 -0.00015969 0.00030723 -0.00072544 0.00593936 -0.00312306 0.00157533 -0.00066285 0.00016738 -0.00032268 0.00040793 -0.00049945 0.00099537 -0.00139315 0.01738611 -0.00924858 0.00467580 -0.00196222 0.00049650 -0.00097283 0.00121192 -0.00134478 0.00254648 -0.00718360 0.04974683 -0.02691427 0.01367161 -0.00576790 0.00145580 -0.00279297 0.00354840 -0.00447071 0.00903411 -0.00948245 0.12980023 -0.07263240 0.03717380 -0.01562655 0.00395894 -0.00779885 0.00966788 -0.01036391 0.01926752 -0.06557958 0.27467623 -0.16091426 0.08343390 -0.03543257 0.00893803 -0.01701024 0.02180330 -0.02880567 0.05949390 -0.03085587 0.38902530 -0.23702841 0.12389402 -0.05206461 0.01324649 -0.02671883 0.03241892 -0.02930363 0.04891279 -0.34610902 0.27401713 -0.06384611 0.01389920 -0.00492015 0.00097527 0.00069373 0.00203990 -0.02484149 0.06912600 0.51845737 0.06050755 0.43743794 -0.35207749 0.16726207 -0.04245236 0.07662064 -0.10517535 0.18411846 -0.43154913 -0.60233890 0.00006060 0.53808139 -0.44046655 0.19818397 -0.05192693 0.11638706 -0.13053718 0.02547816 0.08873797 3.18885144 0.00067349 0.14564127 0.30973638 -0.20174350 0.05703470 -0.14444722 0.15542871 0.06145623 -0.33525025 -7.24053139 -0.00042115 0.00602902 0.71976402 -0.55228446 0.14769082 -0.24452304 0.40014777 -1.03494326 2.86786609 8.42467087 0.00016156 0.00040611 0.22185722 0.07636253 -0.02589337 -0.03553464 -0.13448201 1.28298445 -5.15761520 -5.98069818 -0.00006057 -0.00013246 0.00652641 0.76310201 -0.29782993 0.96585543 -1.28451843 0.08496119 4.71108730 2.97008326 0.00002478 -0.00000688 0.00095703 0.34357529 -0.06780262 -0.68012762 1.64980243 -1.23065869 -2.63006579 -1.13829531 -0.00000694 -0.00000146 -0.00022087 0.01422586 0.58671328 -0.76348286 -0.62926107 1.68811105 1.21646097 0.36526670 0.00000359 0.00000086 0.00010185 -0.00193939 0.51965396 0.71137136 -0.62100997 -2.09507944 -0.90846044 -0.20758710 -0.00000145 -0.00000025 -0.00004199 0.00068665 0.04494101 0.31076488 1.05151713 1.38560338 0.46739707 0.09027875 5 -506.3599 -119.9705 -26.0335 -3.8378 -0.2558 * d-type ANO's, max 9 functions can be used 16 9 8592.02151 3587.69911 1543.12835 682.751108 310.809922 147.336687 72.0274889 36.0688738 17.9146370 8.78523935 4.25459609 1.87416029 0.78526814 0.29369027 0.11747610 0.04699044 0.00040890 -0.00021696 0.00007517 -0.00006157 0.00008155 -0.00009776 0.00016416 -0.00021431 0.00019144 0.00119020 -0.00062668 0.00021249 -0.00017722 0.00022534 -0.00019085 0.00015103 -0.00037292 0.00223402 0.00597589 -0.00319589 0.00110947 -0.00090889 0.00120547 -0.00145334 0.00245645 -0.00319545 0.00274160 0.02488366 -0.01331531 0.00455679 -0.00378237 0.00487620 -0.00468631 0.00539370 -0.00967433 0.03691242 0.08869422 -0.04852422 0.01686670 -0.01388142 0.01833340 -0.02115970 0.03374376 -0.04644752 0.06816253 0.23084856 -0.12752669 0.04393162 -0.03653595 0.04734596 -0.04645824 0.05592039 -0.09833276 0.35939093 0.38973807 -0.21053244 0.07330273 -0.05979092 0.07871048 -0.09423954 0.15774639 -0.19594038 0.04880081 0.34749776 -0.10321119 0.02616450 -0.02026420 0.01904425 0.01241114 -0.09476608 0.09881067 0.23806900 0.11991727 0.30045810 -0.13262793 0.12063284 -0.16372465 0.13452173 -0.08165368 0.34003600 -2.53082321 0.00894465 0.53519083 -0.23853521 0.19186061 -0.25227517 0.36934392 -0.76854968 0.65955740 4.18976305 0.00109102 0.28035468 0.00392215 -0.03164308 0.12925800 -0.47543457 1.53504936 -2.30247320 -3.56337325 -0.00029202 0.03428407 0.44941441 -0.56319016 0.86052389 -0.56571165 -0.87468434 2.79987080 2.09732840 0.00014233 -0.00070454 0.51310733 -0.04967208 -0.78383333 1.32683895 -0.34588624 -2.36426838 -1.09652241 -0.00006671 0.00046693 0.19445270 0.64110765 -0.38240806 -0.99500931 1.36821260 1.88760966 0.59623215 0.00003346 -0.00021970 0.00156654 0.33303599 0.67051385 -0.16175655 -1.80719077 -1.45289902 -0.35308047 -0.00001137 0.00007140 0.00477721 0.10088583 0.30820885 0.83819548 1.15478534 0.68782951 0.13990530 3 -94.5071 -16.4106 -1.0791 * f-type ANO's, max 6 functions can be used 12 6 563.372044 263.909129 127.784575 61.9403223 31.2051312 15.5810598 7.65220691 3.69552968 1.63409775 0.65363910 0.26145564 0.10458226 0.00131126 -0.00043796 0.00041596 -0.00064370 0.00107999 -0.00044517 0.00749111 -0.01637577 0.00493631 -0.00170130 0.00102735 0.00012595 -0.00248010 0.00090369 -0.01892966 -0.09012404 0.02554367 -0.00860004 0.00771206 -0.01052757 0.01562202 -0.00566776 0.11871245 -0.35839710 0.08393917 -0.02865201 0.01968406 -0.00914982 -0.01225833 0.00269986 -0.14336707 -0.42421978 0.20408090 -0.07029351 0.06444361 -0.08808362 0.13521718 -0.09887286 0.39253405 -0.60545211 0.34168780 -0.12287210 0.09950158 -0.07172325 0.01525273 -0.19282906 -2.15384332 1.30440184 0.36301359 -0.11915906 0.14425435 -0.27378815 0.52932104 -0.39553003 3.36476752 -0.69365310 0.22994208 0.02548930 -0.13201259 0.45330561 -1.24852569 1.66952246 -2.52897784 0.28479409 0.06754503 0.52813717 -0.65245102 0.48741165 0.72126997 -1.97906349 1.30796058 -0.12809445 0.00273639 0.50927823 0.33257095 -1.06897046 0.32886945 1.72205442 -0.66236049 0.05311910 0.00084678 0.08068653 0.60860181 0.46841644 -1.12215360 -1.39848633 0.35904651 -0.02536956 -0.00028569 0.01304026 0.16839369 0.53595013 1.04134674 0.77580848 -0.14861391 0.01002609 1 -5.8333 * g-type ANO's, max 4 functions can be used 4 4 1.536795 0.614718 0.245887 0.098355 0.73375702 -0.84479582 0.61247340 -0.18999482 0.34637236 0.81472166 -1.24461062 0.56267459 0.07732871 0.35489829 1.14949094 -1.09368521 -0.00309530 0.04881040 0.07540884 1.28655632 0 ************************************************************************ /Bi.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Bi Bismuth atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 6s and 6p orbitals. 5d correlated in CASPT2 * * Basic primitive: 23s21p14d9f from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 3f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * * * Contraction: State Field Method Weight * * Bi(4S,s2p3) 0.000 CASPT2 1/8 * * Bi(2D,s2p3) 0.000 CASPT2 1/8 * * Bi+(3P,s2p2) 0.000 CASPT2 1/8 * * Bi-(3P,s2p4) 0.000 CASPT2 1/8 * * Bi(4S,s2p3) 0.010 CASPT2 1/2 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g * * Results(eV) * * Contraction CASPT2(Bi,4S) 2D IP EA * * MB: 6s5p3d1f -21509.8817077441 1.508 8.473 -1.206 * * DZP:7s6p4d2f1g -21510.2796788192 1.435 8.792 -0.149 * * TZP:8s7p5d3f2g -21510.3719247350 1.242 8.843 0.454 * * QZP:9s8p6d4f3g -21510.3966286987 1.199 8.867 0.614 * * large:11s10p9d6f4g -21510.4078280490 1.148 8.867 0.658 * * Primitive: -21510.4083391342 1.148 8.868 0.658 * * Expt (J averaged). 1.715 9.011 0.826 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2p3, sp4, and p5 * * we obtain(largest basis set): * * 4S J=3/2 0.000 IP(4S,J=3/2 to 3P, J=0): 7.38 (7.29) * * 2D J=3/2 1.305(1.415) EA(4S,J=3/2 to 3P, J=2): 0.75 (0.95) * * J=5/2 1.770(1.914) * * 2P J=1/2 2.803(2.686) * * J=3/2 3.820(4.112) Expt data within parenthesis * * Note: The methods used are becoming less accurate, large SOC effects * ************************************************************************ Options OrbitalEnergies EndOptions 83.00 4 * s-type ANO's, max 11 functions can be used 25 11 53857339.1 12827461.6 3764439.58 1202170.80 412375.476 149432.461 56808.8768 22439.4307 9130.11764 3816.27724 1642.44711 727.488269 331.058109 156.892535 76.6873651 38.4132673 19.1476957 9.42530062 4.59143421 2.04481910 0.87331448 0.33336302 0.11603702 0.04641481 0.01856592 0.00130291 -0.00051523 0.00024836 -0.00012567 0.00005706 -0.00002007 0.00002874 -0.00003420 0.00004421 -0.00006657 0.00006959 0.00161343 -0.00063943 0.00030834 -0.00015603 0.00007084 -0.00002492 0.00003569 -0.00004248 0.00005480 -0.00008197 0.00008606 0.00422849 -0.00167876 0.00080978 -0.00040979 0.00018607 -0.00006545 0.00009371 -0.00011151 0.00014434 -0.00021819 0.00022751 0.00751588 -0.00299878 0.00144765 -0.00073280 0.00033271 -0.00011702 0.00016768 -0.00019959 0.00025699 -0.00038240 0.00040292 0.01519288 -0.00610452 0.00295062 -0.00149381 0.00067842 -0.00023866 0.00034154 -0.00040637 0.00052776 -0.00080580 0.00083481 0.02801764 -0.01140236 0.00552249 -0.00279808 0.00127048 -0.00044680 0.00064080 -0.00076297 0.00097698 -0.00142885 0.00152304 0.05297763 -0.02199673 0.01069209 -0.00541949 0.00246269 -0.00086661 0.00123846 -0.00147294 0.00193057 -0.00302714 0.00308376 0.09738522 -0.04185222 0.02045726 -0.01039198 0.00471969 -0.00165943 0.00238529 -0.00284218 0.00358935 -0.00502106 0.00551515 0.17543394 -0.07989240 0.03947225 -0.02007803 0.00913723 -0.00321753 0.00458417 -0.00544768 0.00728627 -0.01207309 0.01188747 0.28062524 -0.14164095 0.07125803 -0.03649003 0.01659022 -0.00583065 0.00842584 -0.01005743 0.01228565 -0.01527263 0.01821164 0.33390579 -0.19687130 0.10227915 -0.05258238 0.02404678 -0.00848793 0.01195632 -0.01416559 0.02037102 -0.03991883 0.03557017 0.20119372 -0.09332590 0.04450356 -0.02282429 0.01017708 -0.00351654 0.00562081 -0.00689601 0.00313325 0.02122560 -0.00450112 0.02949375 0.34241855 -0.27273455 0.15771202 -0.07341309 0.02580889 -0.03877954 0.04696746 -0.04496026 -0.00280415 -0.04896115 0.00155365 0.59505425 -0.63823858 0.39388817 -0.18993162 0.06797691 -0.09363410 0.11091869 -0.18890630 0.48707807 -0.38546687 -0.00130487 0.21456190 -0.08118439 0.04362235 -0.01595419 0.00435766 -0.01654934 0.02225235 0.08223639 -0.62681583 0.35620523 0.00103284 0.00980643 0.88929324 -1.03261095 0.57051659 -0.20638889 0.32785418 -0.40986237 0.31343457 0.52399301 0.22313735 -0.00075187 -0.00003019 0.42644632 -0.48165830 0.29578278 -0.11593687 0.11752749 -0.11917740 0.62232447 -3.03353181 1.65579006 0.00047809 0.00015997 0.01342788 1.06178011 -0.98889966 0.41225942 -0.55258859 0.69666089 -1.96160519 7.90126798 -6.51295207 -0.00025764 -0.00027135 0.00565825 0.52961244 -0.69205656 0.29728296 -0.62880680 0.86341065 0.40888446 -9.75661579 9.60710379 0.00012185 0.00015533 -0.00238147 0.00546348 1.06968185 -0.64421602 1.75623642 -3.17508676 3.47537673 7.14472851 -8.94867221 -0.00005620 -0.00006898 0.00094726 0.00599971 0.55584706 -0.55022435 -0.29622586 2.81264595 -5.75439889 -3.35090819 6.73402424 0.00002452 0.00003195 -0.00042618 -0.00230231 -0.01371730 0.69413336 -1.68489175 -0.09527403 5.32220197 0.35907824 -4.91783630 -0.00001243 -0.00001620 0.00021195 0.00119458 0.01296781 0.69866154 0.87005506 -2.15529157 -3.71210441 1.84206101 4.68003340 0.00000652 0.00000860 -0.00011242 -0.00062104 -0.00686600 -0.00678312 0.48697748 1.72572921 1.32123936 -3.03147905 -4.36003860 -0.00000196 -0.00000258 0.00003367 0.00018702 0.00207943 0.01823276 0.07507676 0.07370799 0.29113764 1.87215291 2.13674962 6 -3336.8535 -606.0163 -149.0199 -35.6660 -6.6653 -0.6774 * p-type ANO's, max 10 functions can be used 22 10 19238315.4 3594496.46 840020.216 226027.880 67846.8716 22389.2243 8077.60529 3168.07005 1336.08194 597.121051 279.247465 135.063642 65.4720989 33.0092915 16.5073934 8.13067961 3.94557467 1.76043638 0.76003504 0.22271925 0.07130784 0.02852313 0.00003506 -0.00001818 0.00000917 -0.00000392 0.00000109 -0.00000175 0.00000242 -0.00000301 0.00000561 -0.00001120 0.00009036 -0.00004692 0.00002367 -0.00001011 0.00000281 -0.00000450 0.00000625 -0.00000783 0.00001465 -0.00002766 0.00026251 -0.00013655 0.00006893 -0.00002942 0.00000818 -0.00001313 0.00001821 -0.00002252 0.00004176 -0.00008716 0.00071951 -0.00037523 0.00018954 -0.00008099 0.00002252 -0.00003601 0.00004999 -0.00006339 0.00011934 -0.00020729 0.00202496 -0.00106090 0.00053637 -0.00022892 0.00006369 -0.00010247 0.00014191 -0.00017252 0.00031636 -0.00074290 0.00581691 -0.00306545 0.00155250 -0.00066432 0.00018465 -0.00029432 0.00040912 -0.00053077 0.00101330 -0.00145563 0.01691603 -0.00901648 0.00457714 -0.00195352 0.00054381 -0.00087844 0.00121468 -0.00143581 0.00258521 -0.00721100 0.04821900 -0.02613259 0.01332630 -0.00571740 0.00158871 -0.00252214 0.00351294 -0.00468700 0.00909587 -0.00996799 0.12595856 -0.07054714 0.03624827 -0.01549688 0.00431868 -0.00700809 0.00967309 -0.01106358 0.01949809 -0.06540871 0.26869733 -0.15744141 0.08191652 -0.03537460 0.00982745 -0.01549920 0.02166862 -0.03027581 0.06027226 -0.03539955 0.38771323 -0.23674239 0.12432528 -0.05316072 0.01486518 -0.02459044 0.03369056 -0.03309716 0.05192089 -0.34760778 0.28234322 -0.07703846 0.02228572 -0.00871564 0.00217881 -0.00151995 0.00315002 -0.02687233 0.07464463 0.50008181 0.06593399 0.41996859 -0.33940868 0.16418463 -0.04602019 0.06944024 -0.10036976 0.18802371 -0.43594934 -0.56293486 0.00019796 0.54790209 -0.45466031 0.20940939 -0.06013520 0.10862575 -0.14566501 0.04991570 0.07108421 3.19357697 0.00081174 0.15754338 0.27990099 -0.18859171 0.05865889 -0.12072214 0.16227594 0.04833908 -0.34609952 -7.33308850 -0.00050405 0.00679727 0.72736818 -0.56816026 0.16923288 -0.24120742 0.38350152 -1.07392253 2.98190841 8.61094687 0.00020417 0.00055055 0.23753945 0.05163492 -0.02296638 -0.02739894 -0.05588825 1.26395214 -5.38382460 -6.21813495 -0.00008068 -0.00020459 0.00750778 0.77004480 -0.33279834 0.86312792 -1.39356704 0.29322379 5.01354800 3.18380300 0.00003348 0.00001523 0.00103019 0.35098196 -0.08731079 -0.54718154 1.65459102 -1.53960430 -2.89408012 -1.27332066 -0.00000996 -0.00000876 -0.00027265 0.01511705 0.62952104 -0.77909731 -0.40639625 1.91220186 1.35295980 0.42456707 0.00000499 0.00000457 0.00012241 -0.00163940 0.49857972 0.61198265 -0.90511067 -2.12221842 -0.94223655 -0.23115428 -0.00000197 -0.00000168 -0.00004892 0.00055946 0.02833950 0.46138072 1.14985960 1.29081600 0.45867161 0.09696998 5 -521.8654 -124.4369 -27.4223 -4.2429 -0.3199 * d-type ANO's, max 9 functions can be used 16 9 9130.11764 3816.27724 1642.44711 727.488269 331.058109 156.892535 76.6873651 38.4132673 19.1476957 9.42530062 4.59143421 2.04481910 0.87331448 0.33336302 0.13334520 0.05333808 0.00039407 -0.00021033 0.00007575 -0.00005490 0.00008504 -0.00010279 0.00016384 -0.00021616 0.00018402 0.00113247 -0.00060069 0.00021179 -0.00015669 0.00023608 -0.00019517 0.00013766 -0.00036489 0.00223793 0.00564561 -0.00303677 0.00109609 -0.00079416 0.00123190 -0.00150158 0.00241552 -0.00316893 0.00251584 0.02347622 -0.01264609 0.00449982 -0.00331026 0.00503662 -0.00478145 0.00511012 -0.00946392 0.03649610 0.08427897 -0.04635770 0.01675252 -0.01219697 0.01888014 -0.02191333 0.03313235 -0.04614334 0.06555714 0.22258415 -0.12382007 0.04436451 -0.03268423 0.05000052 -0.04870787 0.05496541 -0.09912746 0.36259687 0.38475081 -0.20986885 0.07601093 -0.05492919 0.08447001 -0.10160332 0.16075624 -0.20278424 0.05406431 0.35545293 -0.11636226 0.03254707 -0.02318210 0.02840450 0.00756544 -0.09070330 0.09106225 0.26787845 0.12934096 0.28112638 -0.13070063 0.10517062 -0.17255082 0.13944505 -0.07419326 0.34485447 -2.61187201 0.01085164 0.53643017 -0.25032049 0.18019737 -0.27341241 0.40665317 -0.79994996 0.69950799 4.31443703 0.00106626 0.29573446 -0.01204316 -0.00966740 0.10576008 -0.51060697 1.59167971 -2.38927584 -3.71167136 -0.00027345 0.03885426 0.45243243 -0.50357637 0.95383779 -0.60727854 -0.96987846 2.92093149 2.22804474 0.00013775 -0.00091702 0.51912190 -0.12854369 -0.81983467 1.45069535 -0.24006338 -2.47474410 -1.18008427 -0.00006407 0.00052812 0.18542639 0.63734816 -0.44219326 -1.18472591 1.26988512 1.94717786 0.63246962 0.00003167 -0.00025994 0.00123991 0.39669366 0.73034464 0.05987730 -1.76831381 -1.49558074 -0.36816094 -0.00001068 0.00008290 0.00426061 0.08064771 0.22537372 0.73789216 1.21623108 0.73679557 0.14832507 3 -98.1770 -17.4763 -1.3107 * f-type ANO's, max 6 functions can be used 12 6 597.121051 279.247465 135.063642 65.4720989 33.0092915 16.5073934 8.13067961 3.94557467 1.76043638 0.70417455 0.28166982 0.11266792 0.00125430 -0.00042825 0.00033952 -0.00061970 0.00106137 -0.00059832 0.00474584 -0.00166997 0.00098706 0.00001355 -0.00260149 0.00158403 0.02477611 -0.00852560 0.00649912 -0.01034565 0.01534743 -0.00759854 0.08214041 -0.02863599 0.01829256 -0.01045540 -0.01406431 0.00847323 0.20178020 -0.07108222 0.05525347 -0.08743473 0.13182566 -0.11087717 0.34151675 -0.12596304 0.09263834 -0.07999704 0.00630309 -0.16772795 0.36490826 -0.12332066 0.12014816 -0.27310532 0.53639469 -0.47476121 0.23012106 0.02772739 -0.09246676 0.42465339 -1.21238256 1.78873212 0.06620871 0.54184070 -0.59557724 0.57314945 0.64359065 -2.04795414 0.00239559 0.49614823 0.22914009 -1.11535195 0.41292612 1.71081741 0.00075564 0.07716150 0.66421737 0.41056149 -1.17884380 -1.34959058 -0.00026241 0.01744693 0.20402575 0.52608348 1.06489235 0.74279438 1 -6.5903 * g-type ANO's, max 4 functions can be used 4 4 1.656623 0.662649 0.265060 0.106024 0.71942527 -0.81033824 0.66258166 -0.22375432 0.35607923 0.70857437 -1.27453005 0.62937568 0.09122018 0.43855761 1.05692450 -1.15397929 -0.00039200 0.05929501 0.14054185 1.28063807 0 ************************************************************************ /Po.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Po Polonium atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 6s and 6p orbitals. 5d correlated in CASPT2 * * Basic primitive: 23s21p14d9f from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 3f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * * * Contraction: State Field Method Weight * * Po(3D,s2p4) 0.000 CASPT2 1/8 * * Po(1D,s2p4) 0.000 CASPT2 1/8 * * Po+(4S,s2p3) 0.000 CASPT2 1/8 * * Po-(2P,s2p5) 0.000 CASPT2 1/8 * * Po(3P,s2p4) 0.010 CASPT2 1/2 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g * * Results(eV) * * Contraction CASPT2(Po,3P) 2D IP EA * * MB: 6s5p3d1f -22171.0339951062 1.088 7.868 0.052 * * DZP:7s6p4d2f1g -22171.4505931704 1.029 7.908 1.179 * * TZP:8s7p5d3f2g -22171.5655553108 0.890 8.136 1.665 * * QZP:9s8p6d4f3g -22171.5974688099 0.863 8.196 1.778 * * large:11s10p9d6f4g -22171.6106711188 0.856 8.211 1.813 * * Primitive: -22171.6112275706 0.856 8.211 1.814 * * Expt (J averaged). 1.888 7.63 2.465 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2p4, sp5, and p6 * * we obtain(largest basis set): * * 3P J=2 0.000 IP(3P,J=2 to 4S, J=3/2): 8.29 (8.43) * * J=0 0.935(1.134) * * J=1 1.817(2.087) * * 1D J=2 1.305(1.415) EA(3P,J=2 to 2P, J=1/2): 1.25 (1.9?) * * 1S J=0 3.820(4.112) Expt data within parenthesis * * Note: The methods used are becoming less accurate, large SOC effects * ************************************************************************ Options OrbitalEnergies EndOptions 84.00 4 * s-type ANO's, max 11 functions can be used 25 11 54498862.1 13096120.9 3878386.94 1248126.68 430885.750 156915.928 59878.6489 23713.9800 9664.09077 4042.68130 1740.53627 771.429054 350.904620 166.226015 81.2310139 40.6993680 20.3490525 10.0486610 4.91957670 2.21311774 0.96083709 0.37253482 0.13185443 0.05274177 0.02109670 0.00137155 -0.00054509 0.00026316 -0.00013356 0.00006136 -0.00002240 0.00002915 -0.00003594 0.00004743 -0.00004997 0.00009283 0.00165530 -0.00065934 0.00031843 -0.00016164 0.00007425 -0.00002710 0.00003529 -0.00004351 0.00005735 -0.00005999 0.00011162 0.00435538 -0.00173776 0.00083952 -0.00042615 0.00019579 -0.00007146 0.00009300 -0.00011464 0.00015145 -0.00016021 0.00029735 0.00762836 -0.00305889 0.00147894 -0.00075096 0.00034499 -0.00012591 0.00016398 -0.00020225 0.00026623 -0.00027692 0.00051596 0.01537036 -0.00620597 0.00300422 -0.00152564 0.00070107 -0.00025592 0.00033288 -0.00041021 0.00054319 -0.00058065 0.00107526 0.02809438 -0.01148849 0.00557268 -0.00283221 0.00130126 -0.00047487 0.00061896 -0.00076388 0.00100176 -0.00102339 0.00191486 0.05283155 -0.02203317 0.01072547 -0.00545316 0.00250716 -0.00091548 0.00118923 -0.00146420 0.00195109 -0.00214482 0.00394876 0.09644450 -0.04161052 0.02036779 -0.01037810 0.00476971 -0.00174028 0.00227309 -0.00280951 0.00365015 -0.00356012 0.00673545 0.17296872 -0.07895957 0.03905672 -0.01992696 0.00917427 -0.00335214 0.00434200 -0.00533557 0.00721068 -0.00840615 0.01529878 0.27651835 -0.13952474 0.07024428 -0.03607434 0.01659952 -0.00605437 0.00794805 -0.00985845 0.01252500 -0.01081624 0.02111326 0.33276509 -0.19510380 0.10132723 -0.05223718 0.02415700 -0.00884646 0.01133717 -0.01383126 0.01966876 -0.02748704 0.04840574 0.20751959 -0.10010756 0.04846464 -0.02497401 0.01133486 -0.00407731 0.00582762 -0.00762561 0.00612378 0.01254518 -0.01549458 0.03346024 0.32423852 -0.25770772 0.14937119 -0.07044477 0.02571023 -0.03508200 0.04470490 -0.04836949 -0.00118687 -0.02245726 0.00127411 0.59747584 -0.63372602 0.39120025 -0.19049305 0.07072333 -0.08876111 0.10713446 -0.17319013 0.32963420 -0.56499335 -0.00102264 0.22963187 -0.12043472 0.07307485 -0.03195688 0.01057617 -0.02310183 0.03563046 0.02976995 -0.39604708 0.62355083 0.00084511 0.01117561 0.87575435 -1.00784326 0.56431580 -0.21220278 0.30539769 -0.40557698 0.39193081 0.33606680 -0.23302823 -0.00063936 0.00034576 0.45457848 -0.54554379 0.33784312 -0.13663129 0.13530564 -0.12802763 0.49420593 -2.09848476 3.18195758 0.00041518 -0.00006955 0.01690607 1.03937247 -0.96878187 0.41971600 -0.51267126 0.63175489 -1.61586785 5.19167919 -9.68609349 -0.00022747 -0.00015532 0.00619442 0.56922592 -0.76625319 0.34661386 -0.64402039 0.97602821 -0.25101410 -5.75453410 13.32763796 0.00010992 0.00010258 -0.00270661 0.00849498 1.05782239 -0.66728740 1.62168580 -3.13495693 4.25172600 3.06968580 -11.77735076 -0.00005148 -0.00004469 0.00110508 0.00656422 0.59216831 -0.60624157 -0.08645344 2.47088561 -6.20148292 0.09717933 8.20033642 0.00002245 0.00002126 -0.00049466 -0.00258813 -0.01231969 0.72752410 -1.76792859 0.37039100 5.14418046 -2.32828178 -5.20290746 -0.00001119 -0.00001100 0.00024886 0.00127696 0.01318657 0.69501344 0.79802791 -2.32475287 -2.92017250 4.11374278 4.01561066 0.00000576 0.00000564 -0.00012753 -0.00066870 -0.00681801 -0.00615308 0.53790454 1.50249073 0.39857052 -4.65605805 -3.11213249 -0.00000172 -0.00000169 0.00003802 0.00019938 0.00205721 0.01698350 0.11856265 0.26813766 0.68965053 2.43689731 1.32832679 6 -3431.5846 -625.9423 -154.7081 -37.4759 -7.2311 -0.8069 * p-type ANO's, max 10 functions can be used 22 10 20045996.7 3786356.90 890330.888 240434.870 72292.2646 23852.7825 8590.61706 3360.33711 1413.27346 630.180015 294.176966 142.106857 68.8791995 34.7394672 17.3925236 8.58678154 4.18303674 1.88215634 0.82550127 0.25531368 0.08323531 0.03329412 0.00003605 -0.00001874 0.00000949 -0.00000412 0.00000122 -0.00000182 0.00000275 -0.00000308 0.00000596 -0.00001197 0.00009157 -0.00004766 0.00002414 -0.00001048 0.00000311 -0.00000462 0.00000698 -0.00000788 0.00001535 -0.00002920 0.00026465 -0.00013798 0.00006992 -0.00003035 0.00000899 -0.00001339 0.00002024 -0.00002253 0.00004355 -0.00009112 0.00071934 -0.00037598 0.00019067 -0.00008283 0.00002454 -0.00003644 0.00005515 -0.00006290 0.00012326 -0.00021706 0.00200870 -0.00105470 0.00053534 -0.00023231 0.00006887 -0.00010276 0.00015516 -0.00016975 0.00032495 -0.00075993 0.00572530 -0.00302385 0.00153739 -0.00066884 0.00019808 -0.00029338 0.00044464 -0.00051876 0.00102930 -0.00151823 0.01654583 -0.00883707 0.00450377 -0.00195451 0.00057977 -0.00086790 0.00130839 -0.00139176 0.00262085 -0.00723552 0.04698555 -0.02551022 0.01305815 -0.00569584 0.00168636 -0.00248952 0.00378098 -0.00453776 0.00914026 -0.01045848 0.12280538 -0.06885743 0.03551470 -0.01543854 0.00458474 -0.00688951 0.01036709 -0.01066508 0.01970039 -0.06517476 0.26369818 -0.15458442 0.08070533 -0.03543088 0.01048789 -0.01540189 0.02348372 -0.02950974 0.06083285 -0.03990261 0.38642877 -0.23636622 0.12466293 -0.05422287 0.01615808 -0.02465718 0.03683253 -0.03264760 0.05457754 -0.34767776 0.28922980 -0.08763113 0.02903420 -0.01188363 0.00325403 -0.00322904 0.00601594 -0.02918782 0.07887498 0.48159084 0.07067101 0.40540508 -0.32915545 0.16209168 -0.04844254 0.06866191 -0.10860059 0.18397176 -0.43866938 -0.51991811 0.00036228 0.55539098 -0.46572972 0.21922738 -0.06717400 0.11020936 -0.16136660 0.05084502 0.05438876 3.17840976 0.00092570 0.16751509 0.25604965 -0.17857945 0.05979795 -0.11174179 0.16477586 0.06298582 -0.34821195 -7.39406203 -0.00057496 0.00751099 0.73299202 -0.58333327 0.18597970 -0.25480532 0.44445204 -1.09541687 3.06508803 8.76783282 0.00024227 0.00066420 0.24975998 0.03343537 -0.01843998 -0.02154020 -0.08302008 1.30662934 -5.57130612 -6.43696085 -0.00009930 -0.00026088 0.00847578 0.77808061 -0.36619298 0.84408065 -1.53678440 0.22690161 5.28090472 3.38755523 0.00004218 0.00003862 0.00116505 0.35388015 -0.09168862 -0.48475127 1.89683294 -1.53227093 -3.13487062 -1.40250932 -0.00001306 -0.00001545 -0.00032108 0.01564472 0.64309958 -0.86096415 -0.61752559 1.97307015 1.48796794 0.48089637 0.00000633 0.00000821 0.00013343 -0.00101586 0.48775157 0.69657359 -0.73726540 -2.22429921 -1.00813920 -0.25389027 -0.00000245 -0.00000292 -0.00005447 0.00044513 0.03267417 0.42036838 1.04781971 1.39693927 0.49287050 0.10518756 5 -537.6713 -129.0216 -28.8666 -4.6738 -0.3429 * d-type ANO's, max 9 functions can be used 16 9 9664.09077 4042.68130 1740.53627 771.429054 350.904620 166.226015 81.2310139 40.6993680 20.3490525 10.0486610 4.91957670 2.21311774 0.96083709 0.37253482 0.14901392 0.05960556 0.00038230 -0.00020524 0.00007649 -0.00005088 0.00008276 -0.00010540 0.00014925 -0.00023036 0.00017411 0.00108533 -0.00057980 0.00021164 -0.00014319 0.00023293 -0.00020537 0.00012378 -0.00033594 0.00225763 0.00537899 -0.00290990 0.00108703 -0.00072275 0.00117648 -0.00151379 0.00216987 -0.00333126 0.00226663 0.02232923 -0.01210687 0.00445944 -0.00300323 0.00489097 -0.00491790 0.00456287 -0.00918981 0.03630874 0.08063640 -0.04459399 0.01667883 -0.01113505 0.01816949 -0.02225102 0.02980488 -0.04794016 0.06266216 0.21562975 -0.12075610 0.04479988 -0.03021040 0.04941795 -0.05108421 0.05037572 -0.09936422 0.36618342 0.38017460 -0.20920234 0.07845221 -0.05208802 0.08410030 -0.10623245 0.14908591 -0.22193445 0.05588824 0.36178058 -0.12709835 0.03819925 -0.02517277 0.03622528 -0.00148269 -0.07508413 0.10005300 0.30452135 0.13764531 0.26465039 -0.12901755 0.09453631 -0.17055137 0.14992544 -0.06709111 0.31578744 -2.70042991 0.01268994 0.53689517 -0.26094760 0.17484655 -0.27328814 0.42338742 -0.74991557 0.85029910 4.43501917 0.00103524 0.30846477 -0.02579380 0.00272213 0.06653855 -0.49618302 1.43949688 -2.63442344 -3.83839319 -0.00025161 0.04287072 0.45588062 -0.46456294 0.98959044 -0.71225697 -0.78713755 3.13485305 2.32642747 0.00013061 -0.00104957 0.52394493 -0.17419050 -0.77163183 1.58863136 -0.38921330 -2.56749856 -1.22768961 -0.00006018 0.00057088 0.17756947 0.62602117 -0.55050468 -1.28899442 1.36135884 1.90141762 0.63411946 0.00002947 -0.00028660 0.00086368 0.44216943 0.79049759 0.15196922 -1.83817463 -1.39164961 -0.35337221 -0.00000986 0.00009000 0.00393055 0.06894487 0.18697505 0.67509881 1.29518455 0.68078068 0.14005313 3 -101.9410 -18.5880 -1.5634 * f-type ANO's, max 6 functions can be used 12 6 630.180015 294.176966 142.106857 68.8791995 34.7394672 17.3925236 8.58678154 4.18303674 1.88215634 0.75286253 0.30114501 0.12045800 0.00120955 -0.00041616 0.00027630 -0.00057308 0.00101828 -0.00076200 0.00460287 -0.00162164 0.00097862 -0.00020342 -0.00254685 0.00227287 0.02419927 -0.00838193 0.00549493 -0.00986236 0.01483363 -0.00974242 0.08086735 -0.02827534 0.01741676 -0.01269855 -0.01416815 0.01438754 0.20038157 -0.07107714 0.04748196 -0.08436512 0.12625512 -0.12461160 0.34192804 -0.12693588 0.08666282 -0.08988691 0.00143142 -0.14118691 0.36659101 -0.12561988 0.09661465 -0.25780025 0.52712159 -0.56058045 0.22926078 0.03181452 -0.05565820 0.37481014 -1.13813506 1.92238250 0.06422749 0.54424356 -0.53071907 0.66085908 0.51000861 -2.12433553 0.00206061 0.47812546 0.08490373 -1.13903734 0.54956691 1.69064403 0.00067391 0.09767524 0.72239142 0.30649296 -1.25976712 -1.27685082 -0.00023911 0.02929373 0.24233392 0.53360794 1.08999693 0.68886128 1 -7.3914 * g-type ANO's, max 4 functions can be used 4 4 1.767416 0.7069664 0.2827865 0.1131146 0.66669392 -0.76373814 0.75319397 -0.26119583 0.38520375 0.49046080 -1.33261606 0.69613595 0.14688408 0.57657526 0.92692677 -1.19841450 0.00499732 0.07517209 0.19229597 1.27304658 0 ************************************************************************ /At.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * At Astatine atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 6s and 6p orbitals. 5d correlated in CASPT2 * * Basic primitive: 23s21p14d9f from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 3f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * * * Contraction: State Field Method Weight * * At(2P,s2p5) 0.000 CASPT2 1/6 * * At+(3P,s2p4) 0.000 CASPT2 1/6 * * At-(1S,s2p6) 0.000 CASPT2 1/6 * * At(2P,s2p5) 0.010 CASPT2 1/2 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g * * Results(eV) * * Contraction CASPT2(At,2P) IP EA * * MB: 6s5p3d1f -22845.4338711001 9.765 1.422 * * DZP:7s6p4d2f1g -22845.8716357511 9.722 2.552 * * TZP:8s7p5d3f2g -22846.0090337992 9.860 2.926 * * QZP:9s8p6d4f3g -22846.0436029351 9.906 3.016 * * large:11s10p9d6f4g -22846.0575507241 9.920 3.044 * * Primitive: -22846.0583208370 9.920 3.044 * * Expt (J averaged). 10.33 3.66 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energies* * by mixing all states generated from s2p5 and p6 * * we obtain(largest basis set): * * 2P J=3/2 0.000 IP(2P,J=3/2 to 3P, J=2): 9.13 (9.54) * * J=1/2 2.517(-) EA(3P,J=2 to 2P, J=1/2): 2.21 (2.82) * * Expt data within parenthesis * * Note: The methods used are becoming less accurate, large SOC effects * ************************************************************************ Options OrbitalEnergies EndOptions 85.00 4 * s-type ANO's, max 11 functions can be used 25 11 54956859.8 13318848.9 3979697.54 1290609.31 448442.634 164137.844 62877.1741 24968.5938 10191.7717 4266.64543 1837.48088 814.707079 370.448237 175.401417 85.6966876 42.9487514 21.5308609 10.6622312 5.24307240 2.38072272 1.04856027 0.41161350 0.14774233 0.05909693 0.02363877 0.00144720 -0.00057807 0.00027950 -0.00014229 0.00006611 -0.00002488 0.00003327 -0.00004773 0.00004987 -0.00008518 0.00007523 0.00170247 -0.00068159 0.00032968 -0.00016786 0.00007799 -0.00002935 0.00003925 -0.00005633 0.00005869 -0.00009961 0.00008840 0.00449870 -0.00180400 0.00087284 -0.00044441 0.00020649 -0.00007773 0.00010389 -0.00014903 0.00015602 -0.00026743 0.00023553 0.00776143 -0.00312805 0.00151467 -0.00077144 0.00035843 -0.00013491 0.00018045 -0.00025902 0.00026924 -0.00045467 0.00040509 0.01559155 -0.00632654 0.00306718 -0.00156235 0.00072606 -0.00027334 0.00036516 -0.00052367 0.00055064 -0.00095262 0.00083318 0.02824278 -0.01160578 0.00563802 -0.00287413 0.00133553 -0.00050266 0.00067291 -0.00096646 0.00099727 -0.00165771 0.00149535 0.05282729 -0.02213218 0.01078928 -0.00550230 0.00255829 -0.00096339 0.00128531 -0.00184167 0.00195992 -0.00347445 0.00298444 0.09576985 -0.04148986 0.02033727 -0.01039374 0.00483148 -0.00181813 0.00243909 -0.00350844 0.00355482 -0.00567117 0.00528272 0.17097997 -0.07827001 0.03876161 -0.01983591 0.00923463 -0.00347969 0.00462897 -0.00662042 0.00723530 -0.01349592 0.01117405 0.27295422 -0.13777234 0.06941787 -0.03575156 0.01664076 -0.00626030 0.00844154 -0.01218592 0.01181080 -0.01686863 0.01716194 0.33143459 -0.19342371 0.10043557 -0.05192121 0.02427131 -0.00916484 0.01206175 -0.01713412 0.02054481 -0.04454231 0.03315634 0.21276137 -0.10527021 0.05144041 -0.02660207 0.01225736 -0.00455853 0.00665125 -0.01007427 0.00314482 0.02100291 -0.00090062 0.03710620 0.30888027 -0.24532431 0.14255702 -0.06807363 0.02563916 -0.03600582 0.05350846 -0.03572032 -0.01036056 -0.04225762 0.00104674 0.59846472 -0.62884519 0.38850449 -0.19104317 0.07312388 -0.09423378 0.13307262 -0.19728765 0.54627663 -0.35882831 -0.00076332 0.24264620 -0.15260686 0.09691658 -0.04520358 0.01610795 -0.03168295 0.05350078 0.08670696 -0.66960202 0.28729904 0.00066726 0.01256786 0.86199610 -0.98531932 0.55882957 -0.21715887 0.32195268 -0.50305820 0.23996302 0.61481704 0.24415533 -0.00052902 0.00066587 0.47867199 -0.59839092 0.37402265 -0.15536354 0.16265304 -0.18663915 0.82069652 -3.61233088 1.63623371 0.00035148 -0.00027209 0.02044011 1.01769403 -0.95195961 0.42595109 -0.53295109 0.80562072 -2.25082061 9.31961591 -6.34326855 -0.00019559 -0.00004835 0.00660653 0.60317448 -0.83055424 0.39262694 -0.74316174 1.32154062 0.72452507 -11.74933430 9.41747449 0.00009640 0.00005168 -0.00297753 0.01156449 1.04853427 -0.68980893 1.74006233 -4.42828618 3.28604959 9.17600895 -8.95542564 -0.00004571 -0.00002073 0.00124239 0.00699820 0.62285664 -0.65605001 0.01216290 4.24819013 -5.89209645 -4.99104390 6.83132316 0.00001988 0.00001079 -0.00055452 -0.00280340 -0.01099708 0.76071770 -2.09059396 -1.10327803 5.91997354 1.55569264 -4.99229396 -0.00000979 -0.00000581 0.00027691 0.00136207 0.01326628 0.68902780 1.13664074 -1.67462947 -4.77310720 0.77107075 4.75539567 0.00000495 0.00000290 -0.00013935 -0.00070430 -0.00674091 -0.00552595 0.44941096 1.77557837 2.34001767 -2.22427336 -4.56158100 -0.00000147 -0.00000087 0.00004130 0.00020877 0.00202646 0.01601970 0.01052843 -0.16205163 -0.06564402 1.62517202 2.37013913 6 -3528.1730 -646.3501 -160.5461 -39.3373 -7.8087 -0.9369 * p-type ANO's, max 10 functions can be used 22 10 20780574.8 3966882.23 938439.150 254338.540 76604.5849 25275.7035 9089.11938 3546.59715 1487.69900 661.872396 308.405652 148.782166 72.0945745 36.3624884 18.2198161 9.01175856 4.40308316 1.99686253 0.88729319 0.28721899 0.09498378 0.03799351 0.00003720 -0.00001938 0.00000985 -0.00000434 0.00000136 -0.00000193 0.00000299 -0.00000323 0.00000633 -0.00001274 0.00009317 -0.00004860 0.00002471 -0.00001090 0.00000340 -0.00000485 0.00000750 -0.00000817 0.00001604 -0.00003072 0.00026799 -0.00014003 0.00007124 -0.00003140 0.00000980 -0.00001399 0.00002162 -0.00002324 0.00004535 -0.00009499 0.00072266 -0.00037856 0.00019272 -0.00008503 0.00002653 -0.00003779 0.00005848 -0.00006439 0.00012703 -0.00022659 0.00200330 -0.00105418 0.00053717 -0.00023675 0.00007391 -0.00010572 0.00016314 -0.00017250 0.00033391 -0.00077612 0.00566793 -0.00300019 0.00153128 -0.00067653 0.00021100 -0.00029986 0.00046495 -0.00052336 0.00104322 -0.00157893 0.01628202 -0.00871424 0.00445864 -0.00196520 0.00061390 -0.00088062 0.00135617 -0.00139492 0.00266432 -0.00725346 0.04605838 -0.02505459 0.01287377 -0.00570259 0.00177803 -0.00251953 0.00391704 -0.00453425 0.00915470 -0.01093410 0.12036863 -0.06758069 0.03498956 -0.01544858 0.00483140 -0.00695480 0.01068524 -0.01063052 0.01999059 -0.06483816 0.25975997 -0.15239259 0.07984094 -0.03559380 0.01109636 -0.01565179 0.02445132 -0.02961235 0.06097138 -0.04421227 0.38531333 -0.23602332 0.12499501 -0.05523685 0.01733402 -0.02529206 0.03850136 -0.03315914 0.05772703 -0.34610802 0.29462646 -0.09565489 0.03415658 -0.01438138 0.00420545 -0.00451997 0.00850390 -0.03144455 0.07956500 0.46327809 0.07452504 0.39423302 -0.32172705 0.16110777 -0.05075507 0.06942360 -0.11346255 0.18520439 -0.43557272 -0.47348980 0.00052199 0.56078217 -0.47416390 0.22760351 -0.07350386 0.11445574 -0.16953569 0.05330831 0.02752757 3.14131088 0.00101408 0.17515405 0.23893068 -0.17219216 0.06121264 -0.10911189 0.16127792 0.07298092 -0.31494355 -7.42312891 -0.00063167 0.00809382 0.73744537 -0.59806565 0.20183582 -0.26998648 0.49231194 -1.13863947 3.08079259 8.90515627 0.00027467 0.00073758 0.25798041 0.02279472 -0.01617987 -0.01762146 -0.12357014 1.38550386 -5.70149644 -6.65760722 -0.00011608 -0.00030461 0.00902819 0.78764763 -0.39793698 0.86186720 -1.59458596 0.15756585 5.53083096 3.60331571 0.00005026 0.00005752 0.00123437 0.35182458 -0.09207061 -0.48369449 2.03667654 -1.55011271 -3.38609372 -1.54161638 -0.00001610 -0.00002087 -0.00036871 0.01559567 0.65830697 -0.88857040 -0.74307680 2.04532841 1.63850321 0.54325466 0.00000755 0.00001123 0.00014071 -0.00041944 0.47851143 0.74021938 -0.65992733 -2.28536701 -1.07664780 -0.27905564 -0.00000288 -0.00000386 -0.00005853 0.00030343 0.03119380 0.39953721 1.00874804 1.43972357 0.51969721 0.11393388 5 -553.7586 -133.7023 -30.3403 -5.0980 -0.3810 * d-type ANO's, max 9 functions can be used 16 9 10191.7717 4266.64543 1837.48088 814.707079 370.448237 175.401417 85.6966876 42.9487514 21.5308609 10.6622312 5.24307240 2.38072272 1.04856027 0.41161350 0.16464540 0.06585816 0.00037315 -0.00020147 0.00007742 -0.00004894 0.00008043 -0.00010985 0.00015084 -0.00023155 0.00016888 0.00104659 -0.00056297 0.00021198 -0.00013582 0.00022867 -0.00021555 0.00011494 -0.00032954 0.00226565 0.00516187 -0.00280819 0.00108167 -0.00068354 0.00112302 -0.00155285 0.00216590 -0.00330169 0.00209846 0.02138057 -0.01166657 0.00443219 -0.00282986 0.00473451 -0.00508722 0.00440265 -0.00900892 0.03606500 0.07757976 -0.04313498 0.01663573 -0.01054804 0.01744392 -0.02291332 0.02966381 -0.04749841 0.06057134 0.20967285 -0.11817947 0.04523032 -0.02891525 0.04853681 -0.05374561 0.04995566 -0.09951970 0.36833947 0.37594771 -0.20856012 0.08067409 -0.05094762 0.08312900 -0.11232433 0.15246369 -0.22657338 0.05957482 0.36689919 -0.13607529 0.04327930 -0.02718096 0.04252766 -0.00874931 -0.07427604 0.09384076 0.32800725 0.14505169 0.25035219 -0.12751112 0.08821836 -0.16739080 0.15933710 -0.06051731 0.31676881 -2.76532856 0.01445582 0.53687903 -0.27065566 0.17438780 -0.27153152 0.44992575 -0.78147039 0.88435367 4.54011431 0.00100085 0.31922496 -0.03791691 0.01155493 0.03311723 -0.50359513 1.50855447 -2.70837967 -3.96878468 -0.00022796 0.04643339 0.45965515 -0.44616437 1.01851380 -0.80054050 -0.89925673 3.23659979 2.44195336 0.00012192 -0.00113473 0.52773500 -0.20171057 -0.74471685 1.73522295 -0.26440108 -2.65109751 -1.29636281 -0.00005548 0.00059491 0.17071706 0.62798803 -0.62146086 -1.43328774 1.24545587 1.94372782 0.66008165 0.00002709 -0.00030395 0.00063449 0.46418023 0.84535521 0.29817905 -1.77821924 -1.43110008 -0.36370568 -0.00000900 0.00009409 0.00365311 0.05690936 0.15162451 0.57772853 1.32431551 0.72754529 0.14653803 3 -105.7813 -19.7313 -1.8331 * f-type ANO's, max 6 functions can be used 12 6 661.872396 308.405652 148.782166 72.0945745 36.3624884 18.2198161 9.01175856 4.40308316 1.99686253 0.79874501 0.31949800 0.12779920 0.00117744 -0.00040974 0.00027118 -0.00055599 0.00102007 -0.00077109 0.00450733 -0.00158798 0.00103953 -0.00016131 -0.00269203 0.00242831 0.02382432 -0.00832930 0.00551624 -0.00963136 0.01485297 -0.00973457 0.08016081 -0.02811437 0.01836808 -0.01212637 -0.01596678 0.01640277 0.19996300 -0.07160511 0.04842376 -0.08306881 0.12648973 -0.12365311 0.34301718 -0.12815184 0.09201592 -0.08816143 -0.00596932 -0.13536479 0.36801904 -0.12824001 0.09654021 -0.25970807 0.54459358 -0.57848033 0.22719693 0.03892841 -0.05109615 0.38531093 -1.17504920 1.95016541 0.06154711 0.54717376 -0.56154527 0.64924594 0.57298004 -2.14051445 0.00173559 0.46494759 0.10116401 -1.19763454 0.46955309 1.68702577 0.00059790 0.11114545 0.76487687 0.42529389 -1.19216359 -1.28428383 -0.00021549 0.02677672 0.16936766 0.47635308 1.11067539 0.71896344 1 -8.2160 * g-type ANO's, max 4 functions can be used 4 4 1.863050 0.745220 0.298088 0.119235 0.60332910 -0.78800957 0.78374559 -0.25313800 0.41421298 0.39507066 -1.36750847 0.67206517 0.20949740 0.61480558 0.93421745 -1.16394250 0.00644956 0.05828034 0.15814067 1.27861276 0 ************************************************************************ /Rn.ano-rcc.Roos.25s22p16d12f4g.11s10p9d6f4g. B. O. Roos, R. Lindh, P.-Å. Malmqvist, V. Veryazov, and P.-O. Widmark, J. Phys. Chem. A 108, 2851 (2004) ************************************************************************ * Rn Radon atom * * * * Relativistic Contraction based on CASSCF/CASPT2 using the * * Douglas-Kroll Hamiltonian. * * Active space 6p orbitals. 5d and 6s correlated in CASPT2 * * Basic primitive: 23s21p14d9f from K. Faegri * * * * Augmented: 2s with exponent 0.40x lowest exponent * * 1p with exponent 0.40x lowest exponent * * 2d with exponent 0.40x lowest exponent * * 3f with exponent 0.40x lowest exponent * * 4g with exponents CASPT2 optimized * * * * Contraction: State Field Method Weight * * Rn(1S,s2p6) 0.000 CASPT2 1/4 * * Rn+(2P,s2p5) 0.000 CASPT2 1/4 * * Rn(1S,s2p6) 0.010 CASPT2 1/2 * * * * Contraction range: 6s5p3d1f - 11s10p9d6f4g * * Results(eV) * * Contraction CASPT2(Rn,1S) IP * * MB: 6s5p3d1f -23533.2684412085 11.338 * * DZP:7s6p4d2f1g -23533.7409668785 11.534 * * TZP:8s7p5d3f2g -23533.8898468648 11.653 * * QZP:9s8p6d4f3g -23533.9238629351 11.684 * * large:11s10p9d6f4g -23533.9367637143 11.692 * * Primitive: -23533.9375043244 11.693 * * Expt (J averaged). 12.023 * * * * The above values can be used to check convergence, but simple * * J-averaging does not work here. If we instead compute the SO energy * * of the positive ion we obtain (largest basis set) * * 2P J=3/2 0.000 IP(1S, to 2P, J=3/2): 10.58 (10.75) * * J=1/2 3.391(3.830) Expt data within parenthesis * * Note: The methods used are becoming less accurate, large SOC effects * ************************************************************************ Options OrbitalEnergies EndOptions 86.00 4 * s-type ANO's, max 11 functions can be used 25 11 53906998.6 13211335.7 3995976.02 1310099.79 459557.010 169508.806 65334.4502 26060.0349 10666.9209 4472.08759 1927.32308 855.012257 388.850691 184.095581 89.9567167 45.1104152 22.6717944 11.2571232 5.55890182 2.54757661 1.13678967 0.45095342 0.16386943 0.06554777 0.02621911 0.00155447 -0.00062410 0.00030220 -0.00015431 0.00007246 -0.00002814 0.00003781 -0.00005383 0.00005215 -0.00007846 0.00009848 0.00176879 -0.00071184 0.00034482 -0.00017609 0.00008269 -0.00003211 0.00004316 -0.00006146 0.00005938 -0.00008872 0.00011176 0.00470629 -0.00189697 0.00091918 -0.00046941 0.00022045 -0.00008560 0.00011501 -0.00016371 0.00015890 -0.00024002 0.00030058 0.00795926 -0.00322456 0.00156375 -0.00079883 0.00037515 -0.00014565 0.00019588 -0.00027892 0.00026888 -0.00039958 0.00050489 0.01594307 -0.00650249 0.00315718 -0.00161303 0.00075766 -0.00029422 0.00039508 -0.00056230 0.00054807 -0.00083617 0.00104168 0.02855539 -0.01179468 0.00573840 -0.00293409 0.00137809 -0.00053501 0.00072023 -0.00102594 0.00098219 -0.00143504 0.00183041 0.05310453 -0.02235724 0.01091498 -0.00558316 0.00262371 -0.00101911 0.00136638 -0.00194382 0.00191624 -0.00300058 0.00368817 0.09552313 -0.04157164 0.02040673 -0.01046037 0.00491507 -0.00190787 0.00257477 -0.00367100 0.00345473 -0.00483071 0.00631428 0.16970250 -0.07795523 0.03865471 -0.01984042 0.00933519 -0.00362817 0.00484775 -0.00689032 0.00696462 -0.01151098 0.01377332 0.27013325 -0.13653736 0.06886180 -0.03556633 0.01673508 -0.00649451 0.00881748 -0.01259856 0.01137239 -0.01412070 0.01976988 0.32983216 -0.19185629 0.09962539 -0.05164616 0.02439376 -0.00949976 0.01253273 -0.01775532 0.01958251 -0.03795875 0.04210785 0.21631955 -0.10831079 0.05314213 -0.02755183 0.01285988 -0.00494002 0.00732232 -0.01072026 0.00374876 0.01806373 -0.00686899 0.04005715 0.29735931 -0.23633819 0.13772143 -0.06654200 0.02586464 -0.03685678 0.05370545 -0.03389068 -0.01356546 -0.02941767 0.00088783 0.59809384 -0.62408157 0.38614646 -0.19174434 0.07569249 -0.09731984 0.13851576 -0.18669209 0.46760618 -0.47865488 -0.00054980 0.25275270 -0.17656770 0.11448087 -0.05525596 0.02067952 -0.04040094 0.06092223 0.06956885 -0.56980162 0.44796099 0.00051626 0.01384073 0.84927183 -0.96664074 0.55504253 -0.22287466 0.33745215 -0.51474369 0.24025988 0.57795022 0.00049077 -0.00043267 0.00091251 0.49781280 -0.63954948 0.40371599 -0.17265633 0.17669416 -0.22639948 0.79059238 -3.21474657 2.61915745 0.00029467 -0.00043339 0.02378444 0.99837920 -0.93973433 0.43469538 -0.53025436 0.85987535 -2.12854585 8.01092442 -8.59932911 -0.00016645 0.00004008 0.00688129 0.63085311 -0.88497235 0.43618855 -0.85687523 1.41881704 0.56908081 -9.78485886 12.29778062 0.00008357 0.00000819 -0.00318511 0.01446451 1.04210501 -0.71506127 1.89677273 -4.78161353 3.38540500 7.15482534 -11.41964931 -0.00004003 0.00000016 0.00135004 0.00732855 0.64840890 -0.70558553 -0.00623531 4.74017032 -5.89674839 -3.22096623 8.38026752 0.00001735 0.00000166 -0.00059946 -0.00297929 -0.00957021 0.80154495 -2.24639039 -1.55705002 5.84340462 0.08237544 -5.68477753 -0.00000844 -0.00000142 0.00029754 0.00142269 0.01318020 0.68656503 1.36660498 -1.34105574 -4.60261285 2.14818446 4.81904064 0.00000421 0.00000065 -0.00014728 -0.00072730 -0.00659469 -0.01624448 0.30691091 1.59923362 2.06198456 -3.35199074 -4.13675776 -0.00000124 -0.00000020 0.00004341 0.00021454 0.00197207 0.01522176 0.02471617 -0.10182930 0.14764259 2.10190072 1.97624470 6 -3626.6529 -667.2514 -166.5369 -41.2514 -9.0645 -1.0684 * p-type ANO's, max 10 functions can be used 22 10 21090913.9 4082174.21 973721.997 265310.981 80164.2905 26485.3572 9521.06957 3709.86924 1553.34225 689.880621 320.976911 154.671987 74.9238811 37.7853013 18.9446130 9.38380881 4.59451014 2.09947010 0.94228224 0.31795968 0.10645885 0.04258354 0.00003895 -0.00002034 0.00001038 -0.00000464 0.00000154 -0.00000251 0.00000365 -0.00000400 0.00000620 -0.00001363 0.00009586 -0.00005011 0.00002558 -0.00001144 0.00000379 -0.00000617 0.00000901 -0.00000998 0.00001540 -0.00003236 0.00027444 -0.00014371 0.00007340 -0.00003282 0.00001087 -0.00001774 0.00002578 -0.00002802 0.00004358 -0.00009918 0.00073385 -0.00038529 0.00019691 -0.00008813 0.00002917 -0.00004749 0.00006954 -0.00007814 0.00011983 -0.00023672 0.00201969 -0.00106518 0.00054491 -0.00024364 0.00008069 -0.00013197 0.00019085 -0.00020266 0.00031831 -0.00079349 0.00567196 -0.00300912 0.00154185 -0.00069102 0.00022867 -0.00037139 0.00054767 -0.00063418 0.00096120 -0.00164369 0.01619202 -0.00868503 0.00446128 -0.00199494 0.00066115 -0.00108459 0.00155554 -0.00158714 0.00253704 -0.00727259 0.04559664 -0.02485539 0.01282098 -0.00576105 0.00190593 -0.00308607 0.00459456 -0.00552527 0.00825876 -0.01144434 0.11897608 -0.06691129 0.03477801 -0.01557887 0.00516890 -0.00851184 0.01208772 -0.01173618 0.01921317 -0.06434378 0.25736221 -0.15117190 0.07949367 -0.03594868 0.01189244 -0.01916345 0.02900116 -0.03699270 0.05415949 -0.04866156 0.38454690 -0.23584376 0.12539365 -0.05623298 0.01871914 -0.03127392 0.04271566 -0.03294933 0.06076559 -0.34144309 0.29789884 -0.10025270 0.03708778 -0.01590120 0.00496966 -0.00612346 0.01629578 -0.05426286 0.05754276 0.44384596 0.07692494 0.38803964 -0.31842015 0.16196071 -0.05421761 0.08467641 -0.14636793 0.26540035 -0.36464672 -0.41418499 0.00062933 0.56366865 -0.47959060 0.23423966 -0.08027872 0.14393304 -0.16777250 -0.03514443 -0.07367075 3.05614975 0.00106748 0.17933703 0.23105421 -0.17123826 0.06488762 -0.13645741 0.12702822 0.27013176 -0.06794007 -7.39663451 -0.00066777 0.00843153 0.74087693 -0.61269855 0.22080612 -0.33956692 0.73684370 -1.84375327 2.53404057 9.03354307 0.00029743 0.00075405 0.26077731 0.02266267 -0.01859488 -0.01386199 -0.48200265 2.86796246 -5.13051688 -6.92959241 -0.00012896 -0.00033170 0.00899581 0.79901207 -0.43611467 1.13509410 -1.53970028 -1.85183748 5.37164863 3.89627671 0.00005674 0.00006483 0.00123007 0.34348155 -0.08852456 -0.81229105 2.52662633 0.11780289 -3.64158663 -1.74763829 -0.00001877 -0.00002390 -0.00040719 0.01463706 0.69542119 -0.82395967 -1.69398991 1.10762209 2.09427263 0.65947138 0.00000855 0.00001250 0.00014742 0.00004854 0.46385123 1.02943398 0.39241537 -1.91772952 -1.67589395 -0.35833240 -0.00000320 -0.00000428 -0.00005999 0.00012004 0.00451007 0.08768166 0.47404428 1.53406859 0.98624598 0.16051793 5 -570.1309 -138.4849 -31.8553 -5.5414 -0.4280 * d-type ANO's, max 9 functions can be used 16 9 10666.9209 4472.08759 1927.32308 855.012257 388.850691 184.095581 89.9567167 45.1104152 22.6717944 11.2571232 5.55890182 2.54757661 1.13678967 0.45095342 0.18038136 0.07215254 0.00036876 -0.00020023 0.00007909 -0.00004981 0.00008188 -0.00012047 0.00016004 -0.00022497 0.00016709 0.00101972 -0.00055220 0.00021387 -0.00013632 0.00023351 -0.00021776 0.00010747 -0.00033327 0.00228092 0.00501179 -0.00274182 0.00108566 -0.00068349 0.00112217 -0.00167890 0.00226903 -0.00315684 0.00198134 0.02067671 -0.01135329 0.00443558 -0.00281862 0.00477355 -0.00524382 0.00439745 -0.00882684 0.03596484 0.07522018 -0.04205057 0.01667309 -0.01052839 0.01745512 -0.02452998 0.03085942 -0.04555187 0.05896570 0.20490259 -0.11621577 0.04574884 -0.02910709 0.04942694 -0.05640615 0.05117434 -0.09857796 0.37015574 0.37221491 -0.20803386 0.08274993 -0.05208717 0.08499363 -0.12348296 0.16170312 -0.22079199 0.06228239 0.37066638 -0.14319053 0.04765418 -0.02992101 0.04866215 -0.00700653 -0.08201034 0.08006932 0.34538470 0.15127632 0.23857447 -0.12653063 0.08712016 -0.17124118 0.15887183 -0.05593177 0.33020254 -2.81922990 0.01606167 0.53653970 -0.27961143 0.18099076 -0.27872839 0.51675734 -0.84344106 0.84535791 4.64133637 0.00096560 0.32780291 -0.04816748 0.01909643 0.01215032 -0.61488271 1.71512284 -2.66358357 -4.10623720 -0.00020406 0.04946142 0.46362693 -0.45544002 1.09369621 -0.75978441 -1.27356306 3.24651178 2.56894691 0.00011259 -0.00116961 0.53069149 -0.21776355 -0.83745120 1.83965617 0.16611678 -2.70490389 -1.37475317 -0.00005043 0.00059669 0.16467054 0.66673963 -0.58470207 -1.68681567 0.86542655 2.02137426 0.69508774 0.00002464 -0.00030990 0.00000391 0.45339955 0.91587606 0.63081581 -1.55610281 -1.55610833 -0.38291611 -0.00000813 0.00009519 0.00330294 0.02881246 0.06439731 0.38229106 1.32793963 0.85590549 0.15860106 3 -109.6931 -20.8951 -2.0917 * f-type ANO's, max 6 functions can be used 12 6 689.880621 320.976911 154.671987 74.9238811 37.7853013 18.9446130 9.38380881 4.59451014 2.09947010 .839788040 0.33591521 0.13436609 0.00116444 -0.00041245 0.00027808 -0.00058764 0.00112661 -0.00053129 0.00447862 -0.00158370 0.00110893 0.00002602 -0.00325919 0.00166723 0.02374312 -0.00842763 0.00573546 -0.01007618 0.01616749 -0.00621829 0.08026668 -0.02836450 0.01957196 -0.01045608 -0.02127175 0.01117510 0.20091702 -0.07307495 0.05093900 -0.08705228 0.14006516 -0.09808948 0.34502930 -0.13029166 0.09887986 -0.08239916 -0.01540736 -0.16491376 0.36895941 -0.13134370 0.10059158 -0.28460472 0.62760957 -0.47300320 0.22337493 0.05020286 -0.05714585 0.45469583 -1.43256825 1.77670346 0.05792398 0.55422500 -0.61250223 0.58945490 0.94924499 -2.02696361 0.00142097 0.45510701 0.18296415 -1.28634195 0.08306078 1.68220678 0.00051854 0.11061708 0.78069918 0.66856410 -0.89814453 -1.40153559 -0.00018900 0.01706069 0.07818194 0.32845714 1.04724880 0.88910765 1 -9.0645 * g-type ANO's, max 4 functions can be used 4 4 1.975334 0.790134 0.316053 0.126421 0.54335543 -0.84397684 0.78285293 -0.20714891 0.44819819 0.39114581 -1.40267165 0.57274231 0.24970476 0.59964315 1.04558894 -1.06499372 -0.00113168 0.02009608 0.05454944 1.28837721 0 ************************************************************************ /Fr.ano-rcc.Roos.28s25p17d12f2g.12s11p8d5f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Fr Fransium atom * * New relativistic Contraction of Knut Faegri primitive set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 7s and 7p orbitals. 6p correlated in CASPT2 * * Basic primitive: 25s21p14d9f - from Knut Faegri * * Augmented: 3s remove 2, add 5, scale factor 0.4 * * 3p remove 2, add 5, scale factor 0.4 * * 3d added, scale factor 0.4 * * 3f added, scale factor 0.4 * * 2g with exponent 1.25 times f (added 081216) * * * * * * ContFrction: State Field Method Weight * * Fr(2S,s) 0.000 CASPT2 1/5 * * Fr(2P,p) 0.000 CASPT2 1/5 * * Fr(2D,d) 0.000 CASPT2 1/5 * * Fr+(1S) 0.000 CASPT2 1/5 * * Fr(2S,s) 0.001 CASPT2 1/5 * * * * Contraction range: 7s6p4d1f- 12s11p8d5f * * Results(eV) * * Contraction CASPT2(Fr,2S) IP 2D 2P * * DZ: 7s6p4d1f -24227.7260320050 3.638 2.334 1.373 * * DZP:8s7p5d2f -24227.8461365822 3.861 2.165 1.525 * * TZP:9s8p6d3f -24227.8612678026 3.953 2.152 1.598 * * QZP:10s9p7d4f -24227.8649026713 3.975 2.143 1.611 * * Large:12s11p8d5f -24227.8659281838 3.978 2.143 1.613 * * Primitve -24227.8662278837 3.978 2.144 1.613 * * Expt. 3.942 * * * * The Fr dimer: CASSCF/CASPT2 results with 7s,7p active * *(2el/8 orb) with and without counterpoise correction (CP). * * Contraction: 12s10p8d4f * * 6p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) * * Re(a) 5.039 5.044 4.653 4.664 * * De(eV) 0.383 0.369 0.427 0.409 * * D0(eV) 0.382 0.367 0.425 0.407 * * dG(1/2)(cm-1) 28.73 28.64 32.95 32.83 * ************************************************************************ Options OrbitalEnergies EndOptions 87.00 4 * s-type ANO's, max 12 functions can be used 28 12 54454690.9 13484523.6 4126956.97 1367732.73 484373.476 180062.990 69840.5972 27990.4160 11495.8488 4830.57837 2085.12306 926.385135 421.501089 199.452026 97.4330967 48.8899200 24.7013001 12.3175749 6.11916038 2.83981136 1.29220895 0.52733268 0.21185096 0.08474038 0.03389615 0.01355846 0.00542338 0.00216935 0.00078772 -0.00031751 0.00015395 -0.00007884 0.00003740 -0.00001508 0.00000380 -0.00001749 0.00002150 -0.00002976 0.00002710 -0.00006875 0.00210095 -0.00084839 0.00041147 -0.00021074 0.00009998 -0.00004030 0.00001017 -0.00004676 0.00005760 -0.00007972 0.00007196 -0.00018234 0.00422117 -0.00170937 0.00082947 -0.00042484 0.00020157 -0.00008126 0.00002051 -0.00009425 0.00011574 -0.00016017 0.00014661 -0.00037209 0.00829249 -0.00337354 0.00163822 -0.00083931 0.00039823 -0.00016052 0.00004051 -0.00018625 0.00022984 -0.00031818 0.00028503 -0.00072164 0.01548588 -0.00634598 0.00308565 -0.00158114 0.00075030 -0.00030249 0.00007634 -0.00035082 0.00042956 -0.00059437 0.00055098 -0.00140062 0.02856468 -0.01184801 0.00577237 -0.00296006 0.00140473 -0.00056622 0.00014290 -0.00065714 0.00081494 -0.00112862 0.00098960 -0.00249961 0.05185567 -0.02192055 0.01071612 -0.00549757 0.00260976 -0.00105236 0.00026557 -0.00122003 0.00148220 -0.00205008 0.00196619 -0.00501917 0.09360446 -0.04085836 0.02008135 -0.01032294 0.00490147 -0.00197555 0.00049863 -0.00229448 0.00287924 -0.00399114 0.00331932 -0.00833300 0.16470759 -0.07574648 0.03759083 -0.01934986 0.00919499 -0.00370961 0.00093609 -0.00429694 0.00512921 -0.00708947 0.00731979 -0.01885056 0.26353910 -0.13283685 0.06701389 -0.03469987 0.01650338 -0.00665132 0.00167915 -0.00773938 0.00998128 -0.01386169 0.01010976 -0.02495083 0.32727613 -0.18878324 0.09792097 -0.05089654 0.02425959 -0.00980283 0.00247303 -0.01131839 0.01265907 -0.01745203 0.02295527 -0.06054213 0.22741781 -0.12015635 0.06016363 -0.03135449 0.01489079 -0.00596619 0.00150928 -0.00708664 0.01226785 -0.01718503 -0.00422080 0.01744537 0.04789800 0.26376683 -0.20909398 0.12200506 -0.05972546 0.02413737 -0.00610751 0.02860100 -0.04540184 0.06410785 -0.00489758 0.00011285 0.00094091 0.59709556 -0.60962338 0.37631563 -0.18799232 0.07693028 -0.01941832 0.08851338 -0.08335479 0.11581566 -0.25678572 0.70674031 -0.00031906 0.28321693 -0.24640245 0.16537145 -0.08396895 0.03362940 -0.00857224 0.04224734 -0.11864495 0.16626918 0.22862096 -0.72946387 0.00037044 0.01806800 0.80756185 -0.89949493 0.52264979 -0.21851296 0.05564717 -0.26733244 0.49674480 -0.72579743 -0.13203052 0.46669145 -0.00035046 0.00177909 0.55398554 -0.75164040 0.47418524 -0.20845346 0.05277655 -0.23301055 -0.02582093 0.06857129 1.62532055 -4.40876071 0.00024958 -0.00101689 0.03552284 0.92124170 -0.84991275 0.40580534 -0.10398164 0.49155535 -0.10336742 0.29003406 -4.01416249 12.24068271 -0.00014557 0.00038062 0.00756305 0.71569819 -1.02126702 0.52960603 -0.14005472 0.70812914 -1.94486840 2.70412597 4.05671735 -16.27541136 0.00007685 -0.00017523 -0.00369812 0.02585573 0.95723075 -0.68401057 0.19001610 -1.18590389 4.07995793 -7.51968733 -1.45964528 14.06884658 -0.00003922 0.00009378 0.00170755 0.00845197 0.74674955 -0.81987267 0.23813434 -1.09029920 -2.76081524 9.44776274 -1.22331127 -9.44584187 0.00001899 -0.00004319 -0.00085428 -0.00397549 -0.00405467 0.72282926 -0.25992787 3.23753388 -1.20263404 -8.18970918 3.09945374 5.78308285 -0.00001045 0.00002303 0.00047962 0.00218524 0.01729720 0.76040828 -0.38648475 -1.73661004 4.32967181 5.92233333 -4.84037983 -4.16708357 0.00000609 -0.00001349 -0.00027808 -0.00131173 -0.01032611 0.01161992 -0.11627939 -0.79375656 -4.38017855 -2.89136028 6.61690620 3.35826451 -0.00000356 0.00000786 0.00016279 0.00077032 0.00617074 0.02280153 0.73275636 0.51563134 1.88111052 0.11396142 -7.04671445 -2.45824149 0.00000197 -0.00000435 -0.00009019 -0.00042751 -0.00345354 -0.01266614 0.51991805 0.25353258 -0.32622361 0.64353786 4.65305528 1.05089471 -0.00000092 0.00000204 0.00004224 0.00020053 0.00162393 0.00628233 -0.03412908 0.00543703 0.33733076 -0.07278508 -1.55677664 -0.03766709 0.00000027 -0.00000059 -0.00001219 -0.00005789 -0.00046949 -0.00183100 0.01133105 -0.00065421 -0.09653462 0.02247429 0.46168404 0.03276859 7 -3726.8089 -688.7738 -172.8528 -43.3997 -9.1862 -1.3481 -0.1320 * p-type ANO's, max 11 functions can be used 25 11 22059071.3 4330633.46 1041846.32 285439.058 86520.7828 28615.0270 10276.6461 3994.98194 1668.21525 739.221522 343.322111 165.250133 80.1248785 40.4445894 20.3122035 10.0986372 4.97702486 2.28910027 1.04199889 0.41679956 0.16671982 0.06668793 0.02667517 0.01067007 0.00426803 0.00002919 -0.00001528 0.00000783 -0.00000355 0.00000126 -0.00000025 0.00000158 -0.00000183 0.00000244 -0.00000272 0.00000535 0.00009620 -0.00005039 0.00002582 -0.00001171 0.00000415 -0.00000083 0.00000520 -0.00000601 0.00000804 -0.00000911 0.00001788 0.00026896 -0.00014115 0.00007236 -0.00003281 0.00001161 -0.00000231 0.00001460 -0.00001694 0.00002260 -0.00002488 0.00004906 0.00072590 -0.00038192 0.00019593 -0.00008893 0.00003147 -0.00000627 0.00003943 -0.00004537 0.00006092 -0.00007047 0.00013780 0.00197408 -0.00104326 0.00053574 -0.00024292 0.00008598 -0.00001713 0.00010829 -0.00012640 0.00016793 -0.00017878 0.00035470 0.00550055 -0.00292410 0.00150388 -0.00068348 0.00024186 -0.00004815 0.00030222 -0.00034503 0.00046614 -0.00056367 0.00109509 0.01557191 -0.00836685 0.00431414 -0.00195642 0.00069265 -0.00013804 0.00087549 -0.00103170 0.00136118 -0.00136703 0.00274395 0.04364123 -0.02382294 0.01233216 -0.00561908 0.00198876 -0.00039576 0.00247582 -0.00279702 0.00381205 -0.00487917 0.00940517 0.11395918 -0.06411262 0.03344160 -0.01519178 0.00538217 -0.00107321 0.00683372 -0.00814556 0.01065905 -0.00995069 0.02032108 0.24891700 -0.14613498 0.07707489 -0.03533880 0.01251589 -0.00248926 0.01548825 -0.01720320 0.02380564 -0.03324115 0.06338010 0.38098322 -0.23393794 0.12490233 -0.05683219 0.02016701 -0.00402829 0.02601416 -0.03225444 0.04093154 -0.02731248 0.05992054 0.30863965 -0.11713148 0.04810439 -0.02133260 0.00739641 -0.00144152 0.00743600 -0.00284497 0.00939545 -0.05828829 0.09472064 0.08605073 0.35930083 -0.29644984 0.15314122 -0.05522507 0.01095210 -0.06545027 0.06275187 -0.10138938 0.24736692 -0.45768377 0.00123682 0.57429669 -0.49437533 0.24643338 -0.08947649 0.01803776 -0.12389449 0.17810727 -0.20541540 -0.05790753 0.02354138 0.00125730 0.19991681 0.18041309 -0.14258486 0.05697374 -0.01185886 0.09757435 -0.19190581 0.20149239 0.32178394 -0.31072830 -0.00079884 0.01031718 0.74479412 -0.62240943 0.24487995 -0.04871937 0.28004771 -0.21008641 0.45590929 -1.79152337 3.12017106 0.00037647 0.00108897 0.29045470 -0.03160987 -0.00398169 0.00021238 0.04671697 -0.25259640 -0.02730417 2.79160076 -5.87839933 -0.00017930 -0.00051800 0.01160383 0.80220509 -0.45900964 0.09864707 -0.82724936 1.68164879 -2.15355526 -2.02862423 6.07033694 0.00009218 0.00016457 0.00157255 0.36687861 -0.15776337 0.02705212 0.15142494 -1.87485333 3.74712578 0.46404133 -4.45363290 -0.00004200 -0.00008206 -0.00071615 0.01596247 0.60419944 -0.15447863 1.47303720 0.19075424 -3.71864119 0.91151989 2.95059420 0.00002277 0.00004448 0.00035842 0.00215725 0.54011843 -0.13177643 -1.13722207 1.61143709 2.86880590 -2.08240652 -2.40344398 -0.00001275 -0.00002477 -0.00020407 -0.00119689 0.05505578 -0.02628799 -0.39086758 -1.86647568 -1.34080586 3.11696411 2.16829021 0.00000695 0.00001347 0.00011187 0.00067065 0.00688445 0.53935948 0.16304072 0.37899830 -0.23248187 -3.31374618 -1.73751036 -0.00000334 -0.00000647 -0.00005376 -0.00033173 -0.00315394 0.55398766 0.27098775 0.33400708 0.53712198 1.96227316 0.81936363 0.00000106 0.00000205 0.00001709 0.00010591 0.00113105 0.01095891 0.00057110 0.05655411 0.00680963 -0.25932719 -0.00585268 5 -586.9914 -143.5560 -33.5894 -6.1700 -0.6225 * d-type ANO's, max 8 functions can be used 17 8 11495.8488 4830.57837 2085.12306 926.385135 421.501089 199.452026 97.4330967 48.8899200 24.7013001 12.3175749 6.11916038 2.83981136 1.29220895 0.52733268 0.21093307 0.08437323 0.03374929 0.00034749 -0.00018962 0.00007683 -0.00001350 0.00003724 -0.00004161 0.00003179 -0.00005067 0.00094037 -0.00051300 0.00020399 -0.00003552 0.00009477 -0.00013864 0.00021264 -0.00020585 0.00459517 -0.00252542 0.00102588 -0.00018043 0.00049823 -0.00054798 0.00039128 -0.00065566 0.01887450 -0.01042869 0.00418206 -0.00073058 0.00197014 -0.00266140 0.00352631 -0.00374091 0.06926023 -0.03887586 0.01581268 -0.00277788 0.00762580 -0.00882241 0.00774403 -0.01103351 0.19266724 -0.10994908 0.04443753 -0.00777288 0.02100784 -0.02791628 0.03573799 -0.03889328 0.36186534 -0.20408857 0.08333104 -0.01466667 0.04044106 -0.04563684 0.03646793 -0.05804834 0.37960690 -0.15989651 0.05693890 -0.00975909 0.02565318 -0.04439288 0.08519795 -0.07984235 0.16809581 0.20374691 -0.11404366 0.02043136 -0.05342391 0.09319642 -0.17853977 0.15462991 0.02101790 0.53021991 -0.28512848 0.05233346 -0.14975435 0.14274047 -0.02612532 0.21927739 0.00088121 0.35593463 -0.08360707 0.01163399 -0.02236609 0.12853142 -0.43021688 0.21932947 -0.00009658 0.06097035 0.44093444 -0.09490649 0.25758583 -0.61299663 1.53187019 -1.80079087 0.00006974 -0.00125048 0.54723043 -0.12429690 0.40733573 -0.17921595 -1.55429473 2.68681874 -0.00003256 0.00077829 0.17992346 0.10233531 -0.63024302 1.47409364 0.35070165 -2.53077700 0.00001791 -0.00042689 0.00055262 0.28188224 -0.56528743 -1.25774704 0.98103939 2.25530937 -0.00000830 0.00018847 0.00443402 0.12801161 0.09614011 -0.13546051 -1.70769602 -1.79442152 0.00000280 -0.00006335 -0.00150315 0.74345176 0.50505029 0.45151018 0.98381896 0.81248203 3 -113.8686 -22.2730 -2.5412 * f-type ANO's, max 5 functions can be used 12 5 739.221522 343.322111 165.250133 80.1248785 40.4445894 20.3122035 10.0986372 4.97702486 2.28910027 0.91564011 0.36625604 0.14650242 0.00107936 -0.00011556 0.00014020 -0.00007871 0.00048997 0.00417835 -0.00012345 -0.00018445 -0.00003353 0.00350454 0.02235899 -0.00212027 0.00229540 -0.00145408 0.01176937 0.07649425 -0.00395847 0.00046254 -0.00225734 0.05494867 0.19491138 -0.01753564 0.01782440 -0.01142471 0.10252663 0.34154748 -0.01493350 -0.00318871 -0.00643435 0.28506851 0.37129987 -0.04061776 0.05555640 -0.02588680 0.16153595 0.22956458 0.03584582 -0.07461136 0.02458059 -0.22788169 0.06076765 -0.06317239 0.23451419 -0.29604136 -1.12330433 0.00141219 0.33842403 -0.82784046 1.41351040 0.83310882 0.00053120 0.71991489 0.06398543 -1.71068575 -0.36501860 -0.00019707 0.08233357 0.85950411 1.09901100 0.14220732 1 -10.1220 * g-type ANO's, max 2 functions can be used 2 2 12.62 0.4578 1.0 0.0 0.0 1.0 0 ************************************************************************ /Ra.ano-rcc.Roos.28s25p17d12f2g.12s11p8d5f2g. B. O. Roos, V. Veryazov and P.-O. Widmark Theor. Chem. Acc. 111, 345 (2004) ************************************************************************ * Ra Radium atom * * New relativistic Contraction of Knut Faegri primitive set * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 7s and 7p orbitals. 6p correlated in CASPT2 * * Basic primitive: 25s21p14d9f - from Knut Faegri * * Augmented: 3s with exponent 0.40x lowest exponent * * 3p with exponent 0.40x lowest exponent * * 3d three diffuse 0.40x lowest exponent * * 3f with exponent 4/3 most prominent d * * 2g with exponent 1.25 times f (added 081216) * * * * * * Contraction: State Field Method Weight * * Ra(1S,s2) 0.000 CASPT2 1/8 * * Ra(3P,sp) 0.000 CASPT2 1/8 * * Ra(3D,sd) 0.000 CASPT2 1/8 * * Ra+(2S,s) 0.000 CASPT2 1/8 * * Ra(1S,s2) 0.001 CASPT2 1/2 * * * * Contraction range: 8s7p4d1f - 13s12p8d5f * * Results(eV) * * Contraction CASPT2(Ra,1S) IP 3D 3P * * DZP:8s7p5d2f -24941.8946672402 5.066 1.891 1.827 * * TZP:9s8p6d3f -24941.9081019512 5.096 1.803 1.845 * * QZP:10s9p7d4f -24941.9120169183 5.109 1.809 1.849 * * Large:14s12p8d5f -24941.9132411643 5.110 1.807 1.850 * * Expt. 5.277 1.769 1.908 * * * * The Ra dimer: CASSCF/CASPT2 results with 7s,7p,7s',7p' active * *(4el/16 orb) with and without counterpoise correction (CP). * * Contraction: 12s10p8d4f * * 6p correlated at the CASPT2 level, no level shift, Focktype=G1 * * * * Method: CAS(no CP) CAS(with CP) PT2(no CP) PT2(with CP) Expt.* * Re(a) 5.642 5.651 5.453 5.478 * * De(eV) 0.065 0.064 0.084 0.081 * * D0(eV) 0.064 0.063 0.083 0.079 * * dG(1/2)(cm-1) 16.89 16.74 17.49 17.04 * * Comment: the primitive basis set gives Re=5.541 A, De=0.091 eV. * * (only 7s,7p active). * ************************************************************************ Options OrbitalEnergies EndOptions 88.00 4 * s-type ANO's, max 12 functions can be used 28 12 54615913.6 13644310.6 4219580.99 1412175.85 504524.424 188914.813 73701.6788 29665.5588 12219.0530 5143.37479 2222.37804 988.070486 449.738369 212.704692 103.893965 52.1655431 26.4523340 13.2328053 6.60443170 3.09817516 1.43050056 0.59709850 0.25395639 0.10158256 0.04063302 0.01625321 0.00650128 0.00260051 0.00082333 -0.00033357 0.00016196 -0.00008318 0.00003984 -0.00001675 0.00000506 -0.00001008 0.00001711 -0.00001991 0.00003139 -0.00001925 0.00218019 -0.00088494 0.00042981 -0.00022076 0.00010575 -0.00004445 0.00001344 -0.00002676 0.00004541 -0.00005302 0.00008364 -0.00005056 0.00433404 -0.00176415 0.00085726 -0.00044034 0.00021095 -0.00008867 0.00002680 -0.00005337 0.00009057 -0.00010526 0.00016581 -0.00010250 0.00844309 -0.00345254 0.00167898 -0.00086267 0.00041329 -0.00017371 0.00005251 -0.00010457 0.00017747 -0.00020774 0.00032803 -0.00019584 0.01563262 -0.00643862 0.00313510 -0.00161111 0.00077191 -0.00032450 0.00009807 -0.00019532 0.00033142 -0.00038355 0.00060332 -0.00038057 0.02861806 -0.01192880 0.00581991 -0.00299301 0.00143420 -0.00060281 0.00018221 -0.00036291 0.00061597 -0.00072608 0.00114929 -0.00066299 0.05156526 -0.02189700 0.01071879 -0.00551482 0.00264310 -0.00111134 0.00033584 -0.00066888 0.00113477 -0.00129846 0.00203461 -0.00135344 0.09246232 -0.04051835 0.01993975 -0.01027905 0.00492854 -0.00207143 0.00062624 -0.00124731 0.00211779 -0.00253836 0.00404032 -0.00214070 0.16186219 -0.07461510 0.03706512 -0.01913365 0.00917848 -0.00386108 0.00116657 -0.00232347 0.00394019 -0.00439451 0.00682624 -0.00508921 0.25878698 -0.13038120 0.06581288 -0.03416613 0.01641151 -0.00689757 0.00208618 -0.00415558 0.00706209 -0.00879592 0.01417164 -0.00604780 0.32493308 -0.18638781 0.09661957 -0.05035335 0.02421701 -0.01020244 0.00308040 -0.00613546 0.01038820 -0.01053451 0.01580602 -0.01701627 0.23409125 -0.12645621 0.06382762 -0.03336325 0.01604730 -0.00671292 0.00203918 -0.00406365 0.00697217 -0.01251519 0.02199366 0.00700640 0.05390426 0.24174069 -0.19190179 0.11222383 -0.05558901 0.02343661 -0.00711954 0.01420735 -0.02438203 0.04079209 -0.07098371 -0.01261936 0.00090535 0.59378051 -0.59763868 0.36881383 -0.18559322 0.07917650 -0.02389598 0.04767456 -0.08055006 0.06166367 -0.08199668 0.20549253 0.00000600 0.30361134 -0.28936638 0.19597658 -0.10170467 0.04278774 -0.01315833 0.02630434 -0.04625641 0.13741884 -0.25914033 -0.22948785 0.00012622 0.02183664 0.77374265 -0.85117727 0.50020818 -0.21835755 0.06690379 -0.13453675 0.23472011 -0.47460447 0.86858586 0.31920459 -0.00018552 0.00225138 0.59125115 -0.82073885 0.52004343 -0.23796306 0.07176665 -0.14434135 0.24161977 0.10957116 -0.37370659 -1.60965459 0.00014592 -0.00134941 0.04548791 0.86142202 -0.78948963 0.39334206 -0.11985498 0.24719299 -0.43007702 -0.20197473 0.57377649 3.52653298 -0.00008752 0.00059007 0.00787283 0.77180781 -1.10964095 0.60365476 -0.19398600 0.40018506 -0.72391756 2.25156208 -4.38858020 -3.74684435 0.00004833 -0.00029840 -0.00398600 0.03615695 0.89502012 -0.67014765 0.22830021 -0.51628238 1.05700665 -4.16497599 9.81663917 2.06766887 -0.00002582 0.00016197 0.00193085 0.00899644 0.81173797 -0.92627774 0.32234403 -0.74237833 1.43640336 2.70709983 -11.81097897 -0.22634564 0.00001310 -0.00007955 -0.00101790 -0.00451604 0.00334930 0.70943212 -0.29273006 1.29526076 -4.33924563 1.44997435 10.52538563 -1.06124229 -0.00000723 0.00004317 0.00057297 0.00253516 0.01876709 0.79942862 -0.57700409 0.52041751 3.72091588 -5.12344421 -8.29183410 2.02646516 0.00000393 -0.00002349 -0.00031027 -0.00141667 -0.01022288 0.02423191 0.02852732 -1.67364632 -0.23174714 6.72067479 5.76054565 -3.25867599 -0.00000224 0.00001337 0.00017746 0.00081451 0.00600644 0.01712196 0.94025163 -0.29153641 -2.25647734 -5.88499770 -3.48428216 5.04762572 0.00000123 -0.00000734 -0.00009741 -0.00044837 -0.00335593 -0.00894471 0.26104134 1.34840421 1.89447954 3.23063916 1.32853140 -6.37414872 -0.00000057 0.00000342 0.00004548 0.00020963 0.00157304 0.00454826 -0.01626995 -0.19361781 -0.36961759 -0.90870231 -0.10615164 4.90745941 0.00000017 -0.00000099 -0.00001311 -0.00006045 -0.00045440 -0.00133584 0.00375159 0.05436903 0.10580421 0.26356675 0.03445677 -1.33393714 7 -3829.3420 -710.8860 -179.3497 -45.6122 -9.9915 -1.6222 -0.1652 * p-type ANO's, max 12 functions can be used 25 11 22902995.9 4560028.17 1106448.31 304836.785 92710.0666 30701.9828 11019.2921 4275.16447 1780.81583 787.396157 365.046646 175.495360 85.1582236 43.0008059 21.6234842 10.7837034 5.34211442 2.47131293 1.13909808 0.41835769 0.15632849 0.06253140 0.02501256 0.01000502 0.00400201 0.00002957 -0.00001551 0.00000798 -0.00000366 0.00000138 -0.00000042 0.00000124 -0.00000155 0.00000275 -0.00000194 0.00000611 0.00009719 -0.00005102 0.00002624 -0.00001206 0.00000454 -0.00000139 0.00000407 -0.00000510 0.00000901 -0.00000645 0.00002043 0.00026983 -0.00014191 0.00007302 -0.00003355 0.00001262 -0.00000388 0.00001133 -0.00001426 0.00002523 -0.00001760 0.00005547 0.00072217 -0.00038077 0.00019606 -0.00009015 0.00003390 -0.00001042 0.00003036 -0.00003795 0.00006709 -0.00004886 0.00015542 0.00194612 -0.00103060 0.00053119 -0.00024402 0.00009181 -0.00002823 0.00008263 -0.00010444 0.00018488 -0.00012528 0.00039250 0.00537332 -0.00286232 0.00147748 -0.00068028 0.00025579 -0.00007861 0.00022846 -0.00028375 0.00050143 -0.00037983 0.00121853 0.01509384 -0.00812461 0.00420465 -0.00193184 0.00072723 -0.00022365 0.00065683 -0.00083656 0.00148195 -0.00095491 0.00296108 0.04208407 -0.02300838 0.01195231 -0.00551724 0.00207441 -0.00063741 0.00184588 -0.00227333 0.00401719 -0.00320631 0.01040257 0.10988022 -0.06185798 0.03237754 -0.01490149 0.00561524 -0.00172746 0.00509479 -0.00655053 0.01161747 -0.00703321 0.02158883 0.24183279 -0.14195670 0.07509898 -0.03488012 0.01311796 -0.00402976 0.01160480 -0.01409973 0.02493160 -0.02158101 0.07118397 0.37750413 -0.23198908 0.12433371 -0.05733512 0.02166372 -0.00667145 0.01995367 -0.02645440 0.04695894 -0.02208564 0.06240978 0.31730393 -0.13044236 0.05684908 -0.02580160 0.00945073 -0.00287373 0.00708303 -0.00506419 0.00818285 -0.03494704 0.12411241 0.09421237 0.33478265 -0.27808903 0.14582095 -0.05568605 0.01709781 -0.04704868 0.05044044 -0.09118800 0.14438401 -0.53075402 0.00194462 0.58152088 -0.50472272 0.25602427 -0.09957328 0.03086282 -0.09799598 0.14573096 -0.26169308 0.01010004 0.09895795 0.00139384 0.21778080 0.13819754 -0.11833837 0.05251192 -0.01674197 0.06700329 -0.13648356 0.26481044 0.16177537 -0.56896815 -0.00089104 0.01228663 0.74571191 -0.63052894 0.26203321 -0.08106405 0.21206026 -0.18629740 0.35904409 -1.03727491 3.76055206 0.00042452 0.00133289 0.31530217 -0.07478675 0.02128527 -0.00699192 0.06288437 -0.21139645 0.27545065 1.32650805 -6.59131838 -0.00019938 -0.00063562 0.01457990 0.80214439 -0.50870606 0.16825442 -0.63942624 1.20952735 -2.58405226 -0.31180808 6.34061287 0.00009455 0.00020243 0.00140087 0.38846777 -0.15230692 0.04416438 0.10351209 -0.96213699 3.64835360 -0.82285445 -4.02689355 -0.00003729 -0.00008695 -0.00059464 0.01882331 0.74927699 -0.31659913 1.19508874 -0.70996761 -2.93404211 1.52983203 2.11492707 0.00002085 0.00004881 0.00031078 -0.00080982 0.44701358 -0.23399564 -1.01657234 2.22406491 1.97156853 -2.38010394 -1.55310476 -0.00001264 -0.00002966 -0.00018816 0.00015941 -0.01868487 0.49199335 -0.60166212 -2.35258334 -0.67264928 3.32214455 1.32193041 0.00000706 0.00001654 0.00010626 -0.00007117 0.02420423 0.62618225 0.71235697 0.87088473 -0.55395064 -3.65530221 -1.06310405 -0.00000342 -0.00000801 -0.00005159 0.00002594 -0.01157057 0.08663720 0.21469834 0.35197181 0.82707374 2.59334867 0.62840853 0.00000109 0.00000255 0.00001645 -0.00000737 0.00372112 -0.00074556 -0.01466913 -0.00812204 -0.15563834 -0.60940485 -0.12784084 5 -604.1352 -148.7303 -35.3633 -6.8084 -0.8085 * d-type ANO's, max 8 functions can be used 17 8 12219.0530 5143.37479 2222.37804 988.070486 449.738369 212.704692 103.893965 52.1655431 26.4523340 13.2328053 6.60443170 3.09817516 1.43050056 0.59709850 0.241046 0.097309 0.039283 0.00033499 -0.00018373 0.00007623 -0.00001881 0.00003625 -0.00003744 0.00003229 -0.00004519 0.00088989 -0.00048878 0.00019925 -0.00004825 0.00008824 -0.00010082 0.00015120 -0.00028502 0.00433381 -0.00239341 0.00099559 -0.00024603 0.00047519 -0.00048782 0.00040223 -0.00054206 0.01771253 -0.00984617 0.00404640 -0.00098603 0.00183422 -0.00203010 0.00264395 -0.00470797 0.06533562 -0.03684005 0.01534585 -0.00378123 0.00723688 -0.00755056 0.00707785 -0.01051870 0.18433858 -0.10581343 0.04383303 -0.01070393 0.01998389 -0.02195427 0.02760883 -0.04840146 0.35407114 -0.20122277 0.08417080 -0.02079464 0.04004819 -0.04161313 0.03702163 -0.05478796 0.38479427 -0.17053006 0.06357473 -0.01511536 0.02717072 -0.03342960 0.06114181 -0.12690312 0.18026668 0.17971412 -0.10589941 0.02631606 -0.04614883 0.05797385 -0.11427763 0.23438909 0.02503654 0.52428043 -0.29018661 0.07546410 -0.15324489 0.15615516 -0.08390845 0.10628659 0.00083061 0.37449333 -0.10798410 0.02099470 -0.02637607 0.05976901 -0.26612598 0.57558280 -0.00000756 0.06956869 0.42735844 -0.12794312 0.23691410 -0.39029515 0.98160174 -2.47621615 0.00003124 -0.00114226 0.55850717 -0.18432018 0.43795719 -0.37665076 -0.58238566 3.30265854 -0.00001546 0.00086822 0.18683760 0.13668502 -0.65894637 1.42164171 -0.76956794 -2.70080932 0.00000964 -0.00046892 0.00049786 0.38340379 -0.57233101 -1.00924456 1.85075408 1.95453299 -0.00000440 0.00020764 0.00413438 0.34337692 0.39787358 -0.44116615 -2.11484613 -1.27038197 0.00000148 -0.00006945 -0.00141575 0.41115665 0.46416790 0.79621688 1.19074397 0.53522424 3 -118.1213 -23.6813 -2.9973 * f-type ANO's, max 5 functions can be used 12 5 787.396157 365.046646 175.495360 85.1582236 43.0008059 21.6234842 10.7837034 5.34211442 2.47131293 0.98852517 0.32139400 0.12855780 0.00101247 -0.00013882 0.00014314 -0.00016077 0.00052328 0.00394738 -0.00008608 -0.00012867 0.00017150 0.00311566 0.02126221 -0.00252060 0.00241043 -0.00273105 0.01221395 0.07353835 -0.00401571 0.00125524 -0.00122660 0.05247258 0.19025004 -0.02109846 0.01936135 -0.02154518 0.10603846 0.33886202 -0.01533162 0.00177082 0.00004890 0.26903051 0.37321912 -0.05274563 0.05875395 -0.06441110 0.19138133 0.23419147 0.05572637 -0.08093522 0.09256481 -0.23909452 0.06248645 -0.07720378 0.16934398 -0.32063040 -1.09673285 0.00155107 0.42411760 -0.60721412 1.24076582 0.74448506 0.00035274 0.69481213 -0.15029138 -1.45092168 -0.24734165 -0.00014861 0.07234219 0.97476126 0.94551595 0.09988383 1 -11.2076 * g-type ANO's, max 2 functions can be used 2 2 13.48 0.4017 1.0 0.0 0.0 1.0 0 ******************************************************************************** /Ac.ano-rcc.Roos.27s24p18d14f6g3h.13s11p10d8f6g3h. B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark, Chem. Phys.Letters 409, 295-299 (2005). ************************************************************************ * Ac Acorium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2 * * Basic primitive: Widmark ANO-R * * Augmented: add 1 s, 0.40 scale factor * * add 1 p, 0.40 scale factor * * add 1 d, 0.40 scale factor * * add 1 f, 0.40 scale factor * * add 1 g, 0.40 scale factor * * add 3 h, 1.2* g-type * * * * Contraction: State Field Method Weight * * Ac(2D,d2s2) 0.000 CASPT2 1/4 * * Ac(4F,d2sp) 0.000 CASPT2 1/4 * * Ac+(4F,d2s) 0.000 CASPT2 1/4 * * Ac(2D,d2s2) 0.010 CASPT2 1/4 * * * * Contraction range: 7s6p4d2f - 13s11p10d8f6g3h * * Basis set convergence (no spin-orbit coupling): * * Contraction CASPT2 Ac(2D,ds2) 6d27s 4Fg 6d7s7p 4Fu IP * *MB:7s6p4d2f -25677.91003039 1.340 1.913 4.957 * *DZP:8s7p5d3f1g -25678.03631106 1.155 2.037 5.103 * *TZP:9s8p6d4f2g1h -25678.07060247 1.097 2.064 5.179 * *QZP:10s9p7d5f3g2h -25678.07911275 1.131 2.066 5.198 * *large:13s11p10d8f6g3h -25678.08388506 1.130 2.070 5.209 * *primitive -25678.08395291 1.125 2.070 5.209 * *Expt. (J-average) 1.180 1.804 5.00 * * * * Calculation of the electronic spectrum including spin-orbit coupling * * All states arising from the configurations (6d)1(7s)2 and (6d)2(7s)1 * * are included (states of even parity) Basis set: 10s9p7d5f3g2h * * Experimental values from NIST within parentheses (in eV). * *----------------------------------------------------------------------* * 1 2D 3/2 0.000(0.000) Calculated IP: 5.376(5.17) eV * * 5 2D 5/2 0.272(0.276) * * 11 4F 3/2 0.977(1.142) * * 15 4F 5/2 1.070(1.222) * * 21 4F 7/2 1.211(1.352) * * 29 4F 9/2 1.362(1.497) * * 39 4P 1/2 1.500 * * 41 4P 3/2 1.625 * * 45 4P 5/2 1.635 * ************************************************************************ Options OrbitalEnergies EndOptions 89.00 5 * s-type ANO's, max 13 functions can be used. 27 13 54896170.3 13794859.8 4296528.25 1447636.85 520333.526 195791.710 76677.3661 30944.2394 12763.8485 5375.04555 2322.08324 1031.95864 469.477235 221.893472 108.356110 54.4154745 27.6239478 13.8538442 6.94021565 3.25180318 1.51736044 0.66226280 0.26241985 0.10496794 0.04198718 0.01679487 0.00671794 0.00183661 -0.00074901 0.00036423 -0.00018759 0.00009075 -0.00003928 0.00001324 -0.00002090 0.00004565 -0.00004316 0.00006876 -0.00005236 0.00018051 0.00191870 -0.00078449 0.00038165 -0.00019659 0.00009511 -0.00004116 0.00001388 -0.00002191 0.00004785 -0.00004535 0.00007227 -0.00005484 0.00018758 0.00520403 -0.00213058 0.00103678 -0.00053405 0.00025837 -0.00011183 0.00003771 -0.00005951 0.00012994 -0.00012271 0.00019543 -0.00014915 0.00051654 0.00831668 -0.00342267 0.00166696 -0.00085892 0.00041558 -0.00017984 0.00006064 -0.00009572 0.00020912 -0.00019852 0.00031651 -0.00023950 0.00081443 0.01654787 -0.00685283 0.00334129 -0.00172188 0.00083316 -0.00036064 0.00012160 -0.00019192 0.00041889 -0.00039437 0.00062767 -0.00048155 0.00168618 0.02867654 -0.01202321 0.00587435 -0.00302950 0.00146610 -0.00063440 0.00021394 -0.00033770 0.00073823 -0.00070436 0.00112424 -0.00084375 0.00281868 0.05248269 -0.02239997 0.01097931 -0.00566464 0.00274184 -0.00118716 0.00040026 -0.00063168 0.00137750 -0.00128628 0.00204384 -0.00158981 0.00572706 0.09224575 -0.04062808 0.02002024 -0.01034926 0.00501146 -0.00216812 0.00073128 -0.00115447 0.00252752 -0.00244111 0.00390639 -0.00287455 0.00918198 0.16170834 -0.07482862 0.03721310 -0.01926332 0.00933237 -0.00404351 0.00136307 -0.00215095 0.00468086 -0.00429124 0.00679403 -0.00545142 0.02084973 0.25648728 -0.12951342 0.06543363 -0.03405995 0.01652269 -0.00714576 0.00241113 -0.00380773 0.00836731 -0.00831308 0.01337909 -0.00940123 0.02669883 0.32360240 -0.18520326 0.09600716 -0.05016248 0.02436363 -0.01058004 0.00356443 -0.00562245 0.01214445 -0.01040354 0.01624367 -0.01458967 0.06674438 0.23557069 -0.12685927 0.06394841 -0.03348125 0.01625986 -0.00697013 0.00236080 -0.00373862 0.00855250 -0.01112262 0.01864768 -0.00800927 -0.01857763 0.05672055 0.23506492 -0.18725056 0.10985768 -0.05497904 0.02377839 -0.00805654 0.01277646 -0.02911919 0.03627158 -0.06087238 0.02971272 0.01561653 0.00053864 0.59169699 -0.59312375 0.36679700 -0.18644281 0.08217467 -0.02768724 0.04371339 -0.09297196 0.06610663 -0.09986151 0.12374624 -0.78394472 0.00047884 0.30942321 -0.30046278 0.20392289 -0.10691917 0.04573059 -0.01565748 0.02497614 -0.06210684 0.11634367 -0.20184714 0.03436921 0.79242586 -0.00025653 0.02338876 0.76249207 -0.83882003 0.49828446 -0.22276320 0.07614864 -0.12202394 0.28994381 -0.42101310 0.73302732 -0.30783874 -0.68163221 0.00009236 0.00221875 0.60191061 -0.84086884 0.53963242 -0.25793565 0.08709622 -0.13778048 0.26934070 0.02122498 -0.12566471 -0.45608926 5.36208320 -0.00003734 -0.00133551 0.04848357 0.84491937 -0.78534347 0.41118647 -0.14045124 0.22931594 -0.47712568 0.00095710 0.02303770 1.22186461 -14.15843260 0.00002136 0.00058423 0.00807267 0.78787606 -1.13985049 0.63163682 -0.22700371 0.37258649 -0.96195425 1.87569592 -3.23972867 0.42395037 18.48347483 -0.00001015 -0.00029837 -0.00414330 0.04019810 0.89938070 -0.68413838 0.26199123 -0.48712847 1.59430776 -3.92283121 8.06670274 -3.92532029 -15.97452987 0.00000455 0.00016649 0.00206748 0.00855170 0.81793893 -1.02577172 0.40809389 -0.68692371 1.12391055 3.06245706 -9.78744684 6.29399468 10.78229535 -0.00000213 -0.00007776 -0.00103192 -0.00417320 0.00371612 0.83223934 -0.40162058 1.15433927 -4.31194388 0.25076444 7.57511818 -6.52195359 -5.97050446 0.00000107 0.00003756 0.00052314 0.00207985 0.01671067 0.80277697 -0.72731542 0.65017312 4.17996157 -3.47801540 -4.58922027 6.36718945 3.35288016 -0.00000058 -0.00002109 -0.00029138 -0.00120961 -0.00953346 -0.04372802 0.37453183 -2.02002903 -1.32745804 5.17104817 2.04358799 -6.63912557 -2.18841073 0.00000032 0.00001143 0.00015909 0.00066367 0.00527056 0.04360265 0.89231028 0.29105955 -1.15282111 -4.33990162 0.38006681 6.59576523 1.46311116 -0.00000015 -0.00000533 -0.00007398 -0.00031002 -0.00248796 -0.01873927 0.09573094 1.02673532 1.16071410 1.49105013 -2.00052122 -5.37535349 -0.86718531 0.00000004 0.00000153 0.00002131 0.00008938 0.00071926 0.00556948 0.00922523 -0.02809005 -0.02186237 0.41023825 1.51737502 2.46182708 0.31524245 7 -3934.4322 -733.5803 -185.9849 -47.8381 -10.7628 -1.8378 -0.1931 * p-type ANO's, max 11 functions can be used. 24 11 23770799.3 4792928.26 1171896.04 324477.375 98972.6930 32810.8230 11767.7377 4556.29511 1893.14717 835.147666 386.447355 185.532997 90.0715986 45.4777817 22.8890394 11.4427767 5.69099320 2.64656509 1.23377508 0.46587055 0.18634822 0.07453929 0.02981572 0.01192628 0.00004227 -0.00002221 0.00001146 -0.00000533 0.00000210 -0.00000071 0.00000187 -0.00000245 0.00000381 -0.00000227 0.00000884 0.00009846 -0.00005180 0.00002674 -0.00001244 0.00000490 -0.00000166 0.00000435 -0.00000569 0.00000886 -0.00000534 0.00002095 0.00027747 -0.00014623 0.00007551 -0.00003513 0.00001383 -0.00000467 0.00001232 -0.00001617 0.00002515 -0.00001491 0.00005766 0.00072026 -0.00038057 0.00019666 -0.00009156 0.00003603 -0.00001218 0.00003200 -0.00004172 0.00006491 -0.00003955 0.00015707 0.00193046 -0.00102439 0.00052991 -0.00024648 0.00009705 -0.00003282 0.00008665 -0.00011428 0.00017769 -0.00010346 0.00039284 0.00527236 -0.00281430 0.00145791 -0.00067961 0.00026740 -0.00009038 0.00023674 -0.00030673 0.00047762 -0.00029841 0.00121407 0.01470854 -0.00793176 0.00411967 -0.00191649 0.00075506 -0.00025537 0.00067682 -0.00089952 0.00139803 -0.00078885 0.00289911 0.04079279 -0.02233860 0.01164470 -0.00544198 0.00214090 -0.00072354 0.00188760 -0.00242420 0.00378005 -0.00244495 0.01026265 0.10645894 -0.05998222 0.03150363 -0.01468074 0.00579030 -0.00195890 0.00521618 -0.00699952 0.01087154 -0.00589914 0.02079368 0.23575813 -0.13840879 0.07344688 -0.03453327 0.01358824 -0.00459140 0.01190218 -0.01507262 0.02357649 -0.01610836 0.07074948 0.37421555 -0.23010807 0.12377060 -0.05780658 0.02286739 -0.00774322 0.02093725 -0.02896712 0.04482829 -0.02113506 0.06076317 0.32449440 -0.14124666 0.06399290 -0.02957174 0.01135678 -0.00380840 0.00854088 -0.00702536 0.01139637 -0.02187591 0.13928913 0.10158068 0.31370784 -0.26257734 0.13967130 -0.05579752 0.01885717 -0.04620341 0.05080020 -0.08360580 0.09136142 -0.53120412 0.00270083 0.58648084 -0.51229469 0.26407462 -0.10776050 0.03672284 -0.10604435 0.16458976 -0.25447547 0.06245445 0.10510278 0.00150579 0.23332349 0.10294481 -0.09804136 0.04708526 -0.01655789 0.06400290 -0.14102360 0.22773236 0.04430220 -0.72716088 -0.00097464 0.01421716 0.74510685 -0.63773512 0.27786886 -0.09490477 0.22163191 -0.20361312 0.37878122 -0.64219893 4.14884500 0.00047593 0.00155078 0.33613493 -0.11016862 0.04079840 -0.01430726 0.09251340 -0.27750818 0.28842706 0.63593733 -7.06267304 -0.00023031 -0.00076227 0.01711703 0.80355983 -0.54464602 0.19983038 -0.71368501 1.43403604 -2.62884930 0.48027329 6.75026026 0.00011273 0.00026844 0.00146138 0.40341615 -0.16845399 0.05510300 0.14619905 -1.20951099 3.79782213 -1.50514617 -4.31682819 -0.00004730 -0.00012073 -0.00068628 0.02036144 0.76328952 -0.37329495 1.24854674 -0.63007174 -3.25069805 2.11480174 2.28947994 0.00002637 0.00006781 0.00036349 -0.00096844 0.42739148 -0.23408893 -1.07777900 2.21817850 2.22053972 -2.77349648 -1.52509759 -0.00001431 -0.00003690 -0.00019664 0.00012008 0.00530864 0.56807047 -0.60711688 -2.31021266 -0.71670346 3.29118944 1.03129627 0.00000687 0.00001767 0.00009574 -0.00004610 0.01000540 0.58177867 0.78240511 0.86835351 -0.55869016 -3.19299548 -0.64999202 -0.00000218 -0.00000561 -0.00003042 0.00000962 -0.00333173 0.06359376 0.18447276 0.34502177 0.75102801 1.81301369 0.27608701 5 -621.5044 -153.9527 -37.1230 -7.4043 -0.9470 * d-type ANO's, max 10 functions can be used. 18 10 12763.8485 5375.04555 2322.08324 1031.95864 469.477235 221.893472 108.356110 54.4154745 27.6239478 13.8538442 6.94021565 3.25180318 1.51736044 0.66226280 0.26241985 0.10496794 0.04198718 0.01679487 0.00033195 -0.00018306 0.00007767 -0.00001936 0.00003959 -0.00003317 0.00002999 -0.00002896 0.00004567 -0.00027700 0.00087251 -0.00048213 0.00020104 -0.00004949 0.00009636 -0.00009673 0.00014233 -0.00020512 0.00019081 0.00046646 0.00423907 -0.00235377 0.00100140 -0.00024979 0.00051218 -0.00042400 0.00036645 -0.00033287 0.00056389 -0.00388299 0.01727284 -0.00965735 0.00405944 -0.00100351 0.00198519 -0.00188515 0.00246281 -0.00330721 0.00337367 0.00203545 0.06383573 -0.03618517 0.01541722 -0.00383973 0.00780445 -0.00667309 0.00651332 -0.00687466 0.00964317 -0.04354899 0.18113134 -0.10456264 0.04430936 -0.01097286 0.02178328 -0.02042157 0.02588399 -0.03409951 0.03580148 0.00225478 0.35103306 -0.20078047 0.08592260 -0.02143525 0.04385216 -0.03704230 0.03435968 -0.03475434 0.05356994 -0.30639684 0.38674800 -0.17478530 0.06698212 -0.01620688 0.03119384 -0.03442256 0.05843157 -0.09215708 0.08344439 0.25023957 0.18494494 0.17181290 -0.10501908 0.02680798 -0.05004946 0.05841803 -0.10839848 0.17285396 -0.14133409 -0.71099318 0.02653734 0.52217232 -0.29747728 0.07770142 -0.16835734 0.13051543 -0.06998988 0.02718856 -0.20000621 3.06105005 0.00085631 0.38063718 -0.11504829 0.02337741 -0.03385956 0.08346711 -0.25920449 0.47278133 -0.27294172 -4.87572685 0.00000060 0.07218826 0.43888191 -0.13457751 0.27195144 -0.40816808 0.90147522 -1.73316417 1.85729680 4.31095914 0.00002840 -0.00184725 0.55191286 -0.18169738 0.49693911 -0.30974238 -0.45520017 2.11265165 -2.81681979 -2.71886517 -0.00001453 0.00116438 0.17765190 0.11243859 -0.81789314 1.29312504 -0.82367653 -1.26690548 2.57204983 1.38947573 0.00000914 -0.00058391 0.00457324 0.41719445 -0.49053238 -0.99834128 1.66558489 0.18625989 -2.19088909 -0.72740974 -0.00000452 0.00028515 0.00191853 0.46440490 0.58134418 -0.27111907 -1.60069587 0.81765151 2.04972169 0.43798889 0.00000220 -0.00013623 -0.00094153 0.23021700 0.27596346 0.68566418 0.55367662 -1.50690906 -1.74166893 -0.25335870 -0.00000074 0.00004574 0.00033379 0.01435112 0.04635093 0.20645273 0.47398881 1.20683990 0.95825191 0.10340939 4 -122.3955 -25.0666 -3.4078 -0.1864 * f-type ANO's, max 8 functions can be used. 14 8 835.147666 386.447355 185.532997 90.0715986 45.4777817 22.8890394 11.4427767 5.69099320 2.64656509 1.23377508 0.46587055 0.18634822 0.07453929 0.02981571 0.00095797 -0.00010657 0.00010945 -0.00023262 0.00012158 -0.00023193 0.00030602 -0.00192990 0.00376177 -0.00018109 -0.00015884 0.00001906 0.00048314 -0.00323410 -0.00011118 0.00557188 0.02037337 -0.00205393 0.00180536 -0.00411248 0.00249555 -0.00665379 0.00540041 -0.02797823 0.07116781 -0.00472184 0.00019277 -0.00474625 0.00911038 -0.04773231 0.00468539 0.04057590 0.18663724 -0.01820448 0.01444099 -0.03494727 0.02706526 -0.08146876 0.04118987 -0.22592502 0.33683572 -0.02018816 -0.00237175 -0.01675167 0.04674184 -0.26710241 0.01836977 0.10285380 0.37507665 -0.04009413 0.04840219 -0.09609918 0.05072625 -0.10393523 0.13496828 -1.21020590 0.23734444 0.03037423 -0.06862173 0.12571656 -0.03382582 -0.01732233 -0.22665278 2.81887413 0.06357300 -0.03468945 0.19357049 -0.24983453 0.09624126 1.53252258 -0.28088624 -2.75075489 0.00093731 0.23227629 -0.40071775 0.96054710 -1.00777117 -1.29302698 0.83476620 1.59613701 0.00101749 0.61425747 -0.55676210 -0.42184202 1.31931352 0.53392503 -1.13161095 -0.77129140 -0.00051512 0.25877190 0.66524201 -0.65459376 -1.03761005 -0.09375107 1.51054034 0.50095332 0.00024442 0.15895383 0.39266192 0.72513031 0.16175596 -0.28469212 -1.71120764 -0.31859974 -0.00008603 0.01857372 0.11324159 0.19432733 0.61872568 0.28882498 1.21339015 0.15156643 1 -12.2676 * g-type ANO's, max 6 functions can be used. 6 6 3.25180318 1.51736044 0.66226280 0.26241985 0.10496794 0.04198717 0.03648061 -0.10296595 0.26644850 -0.40044986 0.23079511 -1.40920736 -0.07466016 0.28225980 -0.85327019 1.48522055 0.23473635 1.02651164 -0.76252590 0.55884290 0.20230258 -1.48256226 -0.51880102 -0.56331986 -0.27720468 -0.74775664 0.72424137 1.08021997 0.79845676 0.40560487 -0.05346350 -0.35395372 -0.89782485 -0.41067672 -1.21798162 -0.40709499 -0.01581862 -0.08987545 -0.10943656 -0.31550294 1.20177466 0.33451026 0 * h-type ANO's, max 3 functions can be used. 3 3 0.79471536 0.31490382 0.12596152 0.82942052 -0.76461525 0.40247584 0.27172048 0.98889902 -0.94413755 0.01848113 0.19325103 1.18764575 0 ******************************************************************************** /Th.ano-rcc.Roos.27s24p18d14f6g3h.13s11p10d8f6g3h. B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark, Chem. Phys.Letters 409, 295-299 (2005). 2016/02/05: h-shell corrected ************************************************************************ * Th Thorium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2 * * Basic primitive: Widmark ANO-R * * Augmented: add 1 s, 0.40 scale factor * * add 1 p, 0.40 scale factor * * add 1 d, 0.40 scale factor * * add 1 f, 0.40 scale factor * * add 1 g, 0.40 scale factor * * add 3 h, 1.2* g-type * * * * Contraction: State Field Method Weight * * Th(3F,d2s2) 0.000 CASPT2 1/4 * * Th(3F,ds2p) 0.000 CASPT2 1/4 * * Th+(4F,d2s) 0.000 CASPT2 1/4 * * Th(3F,d2s2) 0.010 CASPT2 1/4 * * * * Contraction range: 7s6p4d2f - 13s11p10d8f6g3h * * Basis set convergence: * * Contraction CASPT2 Th(3F,d2s2) 3F,ds2p IP(eV) * *MB:7s6p4d2f -26420.66608630 1.703 5.979 * *DZP:8s7p5d3f1g -26420.80314792 1.725 6.212 * *TZP:9s8p6d4f2g1h -26420.84275557 1.780 6.271 * *QZP:10s9p7d5f3g2h -26420.85175816 1.777 6.290 * *large:13s11p10d8f6g3h -26420.85657372 1.776 6.297 * *primitive -26420.85667129 1.776 6.297 * *Expt. (J-average) ????? 6.42 * * * * Calculation of the electronic spectrum including spin-orbit coupling * * All states arising from the configurations (6d)2(7s)2 and (6d)3(7s)1 * * are included (states of even parity) Basis set: 10s9p7d5f3g2h * * Experimental values from NIST within parentheses (in eV). * *----------------------------------------------------------------------* * d2s2 3F J=2 0.000(0.000) Calculated IP: 6.304(6.307) eV * * d2s2 3F J=3 0.338(0.355) * * d2s2 3F J=4 0.591(0.615) * * d2s2 3P J=0 0.275(0.317) * * d2s2 3P J=1 0.406(0.479) * * d2s2 3P J=2 0.393(0.457) * * d3s1 5F J=1 0.554(0.689) * * d3s1 5F J=2 0.658(0.788) * * d3s1 5F J=3 0.803(0.930) * * d3s1 5F J=4 0.956(1.091) * * d3s1 5F J=5 1.113(1.215) * * d2s2 1D J=2 0.828(0.902) * * d2s2 1G J=4 1.021(1.005) * * d3s1 5P J=1 1.370(1.438) * * d3s1 5P J=2 1.412(1.463) * * d3s1 5P J=3 1.522(1.592) * * * * 2016/02/05: The h-shell was corrected so that the correct primitives * * were used, and contracted. * ************************************************************************ Options OrbitalEnergies EndOptions 90.00 5 * s-type ANO's, max 13 functions can be used. 27 13 54571543.3 13786086.4 4322093.51 1465529.54 529825.664 200306.044 78732.6680 31849.5740 13151.3798 5538.42556 2391.36228 1061.94077 482.804648 228.096808 111.376336 55.9376966 28.3979883 14.2555086 7.15771602 3.36651447 1.57214314 0.68137836 0.26921894 0.10768758 0.04307503 0.01723001 0.00689200 0.00195642 -0.00080214 0.00039060 -0.00020172 0.00009846 -0.00004368 0.00001526 -0.00003138 0.00004844 -0.00006684 0.00007438 -0.00018895 0.00004338 0.00200039 -0.00082233 0.00040061 -0.00020692 0.00010100 -0.00004481 0.00001565 -0.00003219 0.00004972 -0.00006878 0.00007634 -0.00019220 0.00004443 0.00545216 -0.00224420 0.00109356 -0.00056484 0.00027570 -0.00012233 0.00004273 -0.00008787 0.00013558 -0.00018684 0.00020822 -0.00053179 0.00012159 0.00857819 -0.00354956 0.00173115 -0.00089444 0.00043661 -0.00019371 0.00006767 -0.00013917 0.00021506 -0.00029803 0.00033020 -0.00082561 0.00019195 0.01704114 -0.00709537 0.00346434 -0.00179018 0.00087393 -0.00038780 0.00013547 -0.00027853 0.00042938 -0.00058976 0.00065959 -0.00170629 0.00038642 0.02925793 -0.01233392 0.00603456 -0.00312067 0.00152364 -0.00067593 0.00023615 -0.00048576 0.00075173 -0.00104736 0.00115413 -0.00282711 0.00066831 0.05332099 -0.02288038 0.01123051 -0.00581018 0.00283738 -0.00125940 0.00043993 -0.00090429 0.00139081 -0.00189374 0.00213791 -0.00571486 0.00126355 0.09311035 -0.04122469 0.02034250 -0.01054477 0.00515144 -0.00228507 0.00079840 -0.00164309 0.00255191 -0.00360138 0.00391702 -0.00911602 0.00224610 0.16246949 -0.07554744 0.03762225 -0.01952875 0.00954574 -0.00423953 0.00148085 -0.00304218 0.00465467 -0.00621503 0.00716798 -0.02054437 0.00432300 0.25636462 -0.12994009 0.06572859 -0.03430674 0.01678945 -0.00744601 0.00260225 -0.00536180 0.00840000 -0.01221057 0.01288209 -0.02623407 0.00720685 0.32245664 -0.18462537 0.09576921 -0.05016711 0.02458606 -0.01094073 0.00382057 -0.00783197 0.01175913 -0.01457297 0.01822604 -0.06486826 0.01176760 0.23468283 -0.12446086 0.06237618 -0.03268719 0.01599719 -0.00704180 0.00246604 -0.00514574 0.00887849 -0.01689324 0.01319505 0.01854111 0.00434594 0.05683253 0.23774185 -0.19006119 0.11190569 -0.05650099 0.02510331 -0.00879810 0.01835710 -0.03109508 0.05640181 -0.04793480 -0.01301662 -0.02323551 0.00051214 0.59071973 -0.59361314 0.36843540 -0.18914776 0.08539559 -0.02985387 0.06103939 -0.08765592 0.08784410 -0.14185841 0.76511018 -0.11236809 0.00052170 0.30696755 -0.29403186 0.19949021 -0.10529052 0.04642131 -0.01637656 0.03517323 -0.07232960 0.18782809 -0.09953617 -0.77707643 0.02272341 -0.00029237 0.02303666 0.76622978 -0.84881757 0.50951469 -0.23461221 0.08292427 -0.17662414 0.32127998 -0.67395016 0.53192219 0.65736485 0.27878316 0.00011952 0.00214771 0.59710156 -0.83415952 0.54272554 -0.26541657 0.09344638 -0.18781436 0.20659075 0.14507422 0.34051237 -5.25561311 0.28914414 -0.00005547 -0.00129489 0.04707521 0.85889963 -0.81517688 0.43740061 -0.15624858 0.32841494 -0.38747501 -0.13443561 -1.06808738 13.98761120 -1.91763899 0.00003221 0.00056198 0.00805953 0.77899525 -1.14345221 0.66052850 -0.24557333 0.54861258 -1.17149360 3.09407303 -1.49962724 -18.33795460 3.10395951 -0.00001602 -0.00028309 -0.00415323 0.03810646 0.94330718 -0.76187592 0.30210361 -0.81186659 2.15861016 -7.04444600 6.35283891 15.79716543 -3.14592864 0.00000755 0.00015623 0.00203765 0.00847980 0.79895531 -1.03334758 0.44032132 -0.89367776 0.24352602 7.46534371 -9.18588573 -10.50515228 2.53013559 -0.00000352 -0.00007220 -0.00100155 -0.00409416 -0.00361521 0.95783416 -0.52042807 2.12012786 -3.86866271 -4.11759956 8.83853968 5.69553769 -1.85244005 0.00000176 0.00003492 0.00051086 0.00203049 0.01716081 0.73091098 -0.72408637 -0.36506092 5.07779172 0.13483693 -7.92161190 -3.08080248 1.73131466 -0.00000098 -0.00001969 -0.00028608 -0.00118218 -0.00979234 -0.05986920 0.57129637 -1.93947197 -3.25715491 2.96479060 7.29627252 1.75637686 -2.31541494 0.00000053 0.00001073 0.00015617 0.00065116 0.00543197 0.04134252 0.81756604 1.09658566 0.26441034 -4.21461818 -5.84309673 -0.71371452 3.49846458 -0.00000025 -0.00000499 -0.00007278 -0.00030375 -0.00254797 -0.01941720 0.03305803 0.47914020 0.90133173 2.83579126 3.14462517 -0.14701899 -4.38048714 0.00000007 0.00000144 0.00002096 0.00008761 0.00073701 0.00561937 0.00565610 -0.04200216 -0.10592354 -0.56804334 -0.62233666 0.35668860 2.78623245 7 -4041.0779 -756.7413 -192.7690 -50.1169 -11.5491 -2.0543 -0.2047 * p-type ANO's, max 11 functions can be used. 24 11 24042755.1 4884304.78 1199626.70 333068.771 101733.942 33733.5361 12088.4344 4672.81862 1937.62870 852.980390 393.953602 188.848808 91.5402452 46.1892848 23.2400892 11.5701321 5.69105407 2.65927081 1.19351203 0.48203490 0.19281396 0.07712558 0.03085023 0.01234009 0.00004440 -0.00002338 0.00001211 -0.00000570 0.00000231 -0.00000085 0.00000222 -0.00000287 0.00000400 -0.00000444 0.00000799 0.00010234 -0.00005396 0.00002795 -0.00001316 0.00000534 -0.00000197 0.00000511 -0.00000661 0.00000924 -0.00001042 0.00001870 0.00028757 -0.00015188 0.00007871 -0.00003704 0.00001504 -0.00000555 0.00001443 -0.00001870 0.00002601 -0.00002853 0.00005153 0.00074259 -0.00039322 0.00020392 -0.00009605 0.00003899 -0.00001439 0.00003726 -0.00004802 0.00006742 -0.00007751 0.00013861 0.00198158 -0.00105384 0.00054710 -0.00025749 0.00010459 -0.00003859 0.00010059 -0.00013088 0.00018094 -0.00019213 0.00034963 0.00538691 -0.00288194 0.00149832 -0.00070660 0.00028676 -0.00010580 0.00027313 -0.00035015 0.00049599 -0.00059495 0.00105521 0.01496619 -0.00808965 0.00421692 -0.00198529 0.00080692 -0.00029775 0.00077952 -0.00102095 0.00139668 -0.00139956 0.00258284 0.04136537 -0.02270663 0.01187995 -0.00561627 0.00227894 -0.00084083 0.00216023 -0.00274928 0.00394516 -0.00500615 0.00878836 0.10766019 -0.06080949 0.03205623 -0.01512000 0.00615268 -0.00227065 0.00597815 -0.00789416 0.01066011 -0.00989679 0.01864966 0.23781412 -0.13994318 0.07453874 -0.03544984 0.01438731 -0.00530876 0.01353436 -0.01702558 0.02497355 -0.03448880 0.05968099 0.37569314 -0.23130967 0.12483784 -0.05903297 0.02409812 -0.00889647 0.02386306 -0.03234302 0.04173805 -0.02769895 0.05724114 0.32251647 -0.13725838 0.06138826 -0.02848128 0.01123314 -0.00413154 0.00868178 -0.00723326 0.01898768 -0.07033791 0.10482855 0.09896457 0.32387882 -0.27224593 0.14642444 -0.06037330 0.02234565 -0.05331882 0.06015963 -0.11057418 0.26353745 -0.43331868 0.00236072 0.58466655 -0.51246658 0.26803228 -0.11306266 0.04192218 -0.12175372 0.18245407 -0.20219787 -0.07509336 0.02094029 0.00145515 0.22540709 0.12613796 -0.11707527 0.05754849 -0.02175356 0.08492226 -0.16718206 0.13637706 0.41710228 -0.42165503 -0.00092976 0.01313316 0.75708753 -0.65996375 0.29829322 -0.11213744 0.25229465 -0.25279695 0.63087793 -2.06734937 3.24309489 0.00045287 0.00126955 0.31487758 -0.06679238 0.01763549 -0.00523621 0.08654296 -0.23331065 -0.25492533 3.34107119 -5.94483093 -0.00021757 -0.00066138 0.01107133 0.85159465 -0.60669827 0.24296703 -0.89033645 1.67590385 -1.92979161 -2.81735048 5.98288682 0.00010905 0.00022998 0.00239338 0.35321863 -0.10365791 0.03440201 0.41553666 -1.95885465 3.71025331 1.35844347 -4.28413115 -0.00005068 -0.00011163 -0.00116818 0.00128142 0.81492833 -0.46395520 1.21809264 0.39799717 -4.00057559 -0.08777899 2.80989649 0.00002682 0.00006008 0.00059223 0.00553573 0.36744622 -0.16141889 -1.46869953 1.51063269 3.45926477 -0.90414542 -2.19227174 -0.00001434 -0.00003215 -0.00031611 -0.00311097 0.00222566 0.70412735 -0.16268266 -2.34427263 -2.29272978 1.87129139 1.97633528 0.00000685 0.00001527 0.00015218 0.00149299 0.00688072 0.47761260 0.78241013 1.41036797 0.79735832 -2.46912400 -1.76512258 -0.00000217 -0.00000485 -0.00004825 -0.00047407 -0.00232456 0.00361242 0.03277123 0.01259746 0.16394382 1.73091294 1.03018294 5 -639.1867 -159.2833 -38.9214 -8.0092 -1.0865 * d-type ANO's, max 10 functions can be used. 18 10 13151.3798 5538.42556 2391.36228 1061.94077 482.804648 228.096808 111.376336 55.9376966 28.3979883 14.2555086 7.15771602 3.36651447 1.57214314 0.68137836 0.26921894 0.10768758 0.04307503 0.01723001 0.00033610 -0.00018638 0.00008076 -0.00002273 0.00003787 -0.00003614 0.00003401 -0.00001326 0.00005518 -0.00028351 0.00087744 -0.00048753 0.00020773 -0.00005794 0.00009340 -0.00010293 0.00018637 -0.00008074 0.00023428 0.00039423 0.00425555 -0.00237630 0.00103244 -0.00029088 0.00048529 -0.00045850 0.00040321 -0.00015458 0.00067381 -0.00393916 0.01729310 -0.00972280 0.00417545 -0.00116846 0.00190347 -0.00200745 0.00312235 -0.00132807 0.00411084 0.00093716 0.06386037 -0.03640524 0.01584345 -0.00445968 0.00739604 -0.00716722 0.00751041 -0.00299666 0.01156639 -0.04527076 0.18116517 -0.10516572 0.04553255 -0.01276297 0.02083990 -0.02175251 0.03254470 -0.01377928 0.04353150 -0.00856126 0.35117624 -0.20198941 0.08829218 -0.02488660 0.04147863 -0.03982074 0.03870494 -0.01525135 0.06340736 -0.31032346 0.38681517 -0.17533966 0.06848321 -0.01876059 0.03008173 -0.03605890 0.07822369 -0.03466090 0.09959965 0.24299998 0.18474781 0.17421802 -0.10935095 0.03185978 -0.05013408 0.06205267 -0.15108135 0.06763793 -0.17915501 -0.62990893 0.02631429 0.52470703 -0.30675441 0.09056808 -0.15819077 0.14239530 -0.05386651 0.01618091 -0.21733157 2.94758183 0.00085199 0.37724552 -0.11189037 0.02523492 -0.03339150 0.08188101 -0.37218056 0.16870439 -0.32964912 -4.83235196 -0.00001831 0.07007536 0.45915263 -0.16315904 0.28208264 -0.43762017 1.31172199 -0.62187717 2.16993574 4.33776026 0.00003460 -0.00180030 0.55133949 -0.20283151 0.43373130 -0.30656091 -1.09454648 0.66877646 -3.23682327 -2.74485545 -0.00001744 0.00109460 0.15745025 0.15842975 -0.82747682 1.37106326 -0.25469190 -0.21175936 2.85872855 1.40308683 0.00001052 -0.00054800 0.00105779 0.51510719 -0.38594534 -1.12374352 1.41827833 -0.35075362 -2.25240163 -0.73826426 -0.00000511 0.00026722 0.00231292 0.43833258 0.64364612 -0.17197701 -1.79938393 0.96918517 1.79410765 0.43475246 0.00000256 -0.00012891 -0.00114612 0.10046090 0.31348154 0.90594377 1.10428338 -1.63206299 -1.18392541 -0.23144498 -0.00000085 0.00004323 0.00039094 0.00616124 -0.00859023 -0.09867217 0.08273881 1.55978719 0.44564976 0.07793823 4 -126.7481 -26.4800 -3.8232 -0.2424 * f-type ANO's, max 8 functions can be used. 14 8 852.980390 393.953602 188.848808 91.5402452 46.1892848 23.2400892 11.5701321 5.69105407 2.65927081 1.19351203 0.48203490 0.19281396 0.07712558 0.03085023 0.00098847 -0.00014204 0.00005032 -0.00033818 0.00023473 -0.00028732 0.00068696 -0.00166438 0.00389728 -0.00049180 -0.00040092 -0.00108555 0.00230701 -0.00159343 -0.00163555 0.00380586 0.02109727 -0.00298212 0.00053634 -0.00702113 0.00629942 -0.00652892 0.01064489 -0.02592542 0.07363268 -0.00970916 -0.00436976 -0.02201029 0.03633203 -0.02733865 -0.00853979 0.02021074 0.19181264 -0.02690725 0.00274915 -0.06333174 0.06226612 -0.06136233 0.08171762 -0.19226145 0.34284847 -0.04253458 -0.02297680 -0.09727708 0.17831667 -0.13817962 -0.04052055 0.01964887 0.37897915 -0.04493638 0.03017381 -0.11041513 0.05553565 -0.10134365 0.35195754 -0.98603281 0.22654793 0.02422342 -0.05840562 0.09180216 0.02352469 0.11071381 -0.73979161 2.57793842 0.05327476 0.08827193 0.29955820 0.21935603 -0.96089780 1.04900032 0.46858182 -2.62810792 0.00087745 0.23789587 -0.42964908 0.81534344 0.52231714 -1.78573563 0.08009573 1.67526865 0.00057382 0.42427771 -0.68355608 -0.69054449 0.34156603 1.69512076 -0.50411032 -0.98376791 -0.00028937 0.38705171 0.69014030 -0.37595098 -0.92502455 -1.27933008 0.95054999 0.71726283 0.00013447 0.19546193 0.36476962 0.50679903 0.89875851 0.49916048 -1.42533028 -0.59050706 -0.00004717 0.01061583 0.03953594 0.02804957 0.08005515 0.23327430 1.33697869 0.40416895 1 -13.3536 * g-type ANO's, max 6 functions can be used. 6 6 3.36651447 1.57214314 0.68137836 0.26921894 0.10768758 0.04307503 0.02341560 -0.10425240 0.25704295 -0.20031299 1.43067952 -0.33636574 -0.05697636 0.28790292 -0.95940418 1.29766781 -1.06394911 0.49785463 -0.66556861 0.65716631 0.33482186 -1.45089389 0.51852235 -0.53612086 -0.38609951 -0.71701450 0.62988885 1.22044168 -0.20529190 0.71641492 -0.09298549 -0.35526413 -0.92086439 -0.69909470 -0.04792311 -1.12853674 -0.01359481 -0.04102983 0.00143311 -0.12880429 0.21635727 1.26892846 0 * h-type ANO's, max 3 functions can be used. 3 3 0.81765403 0.32306273 0.12922510 0.7263960083 -0.7921391141 0.5240726234 0.3867232118 0.7759449341 -1.0886865628 0.0632128317 0.3786930347 1.1402033249 0 ******************************************************************************** /Pa.ano-rcc.Roos.27s24p18d14f6g3h.13s11p10d8f6g3h. B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark, Chem. Phys.Letters 409, 295-299 (2005). ************************************************************************ * Pa Protactinium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2 * * Basic primitive: Widmark ANO-R * * Augmented: add 1 s, 0.40 scale factor * * add 1 p, 0.40 scale factor * * add 1 d, 0.40 scale factor * * add 1 f, 0.40 scale factor * * add 1 g, 0.40 scale factor * * add 3 h, 1.2* g-type * * * * Contraction: State Field Method Weight * * Pa(4K,f2ds2) 0.000 CASPT2 1/4 * * Pa(4I,f2ds2) 0.000 CASPT2 1/4 * * Pa+(3H,f2s2) 0.000 CASPT2 1/4 * * Pa(4K,f2ds2) 0.010 CASPT2 1/4 * * * * Contraction range: 7s6p4d2f - 13s11p10d8f6g3h * * Basis set convergence: * * Contraction CASPT2 Pa(4K,f2ds2) 4I IP(eV) * * MB:7s6p4d2f -27177.82288757 0.040 5.220 * * DZP:8s7p5d3f1g -27178.01714886 0.035 5.781 * * TZP:9s8p6d4f2g1h -27178.08021648 0.034 5.912 * * QZP:10s9p7d5f3g2h -27178.09847590 0.023 5.964 * * large:13s11p10d8f6g3h -27178.10596357 0.020 5.961 * * primitive -27178.10617166 0.023 5.961 * * expt (J-averaged) -0.005 5.89 * * ************************************************************************ Options OrbitalEnergies EndOptions 91.00 5 * s-type ANO's, max 13 functions can be used. 27 13 55016073.2 13950434.4 4394361.01 1496871.32 543413.295 206122.758 81218.9757 32903.9832 13593.1972 5722.49932 2468.79111 1095.21968 497.446786 234.850666 114.637756 57.5696949 29.2254415 14.6831177 7.38785504 3.48667033 1.62869781 0.70098261 0.27589962 0.11035985 0.04414394 0.01765758 0.00706303 0.00206579 -0.00085158 0.00041523 -0.00021498 0.00010565 -0.00004674 0.00001538 -0.00002873 0.00005322 -0.00006874 0.00007800 -0.00003735 0.00019520 0.00207594 -0.00085806 0.00041858 -0.00021675 0.00010652 -0.00004712 0.00001550 -0.00002897 0.00005370 -0.00006949 0.00007869 -0.00003739 0.00019511 0.00567833 -0.00234999 0.00114664 -0.00059375 0.00029181 -0.00012909 0.00004247 -0.00007935 0.00014695 -0.00018960 0.00021537 -0.00010359 0.00054190 0.00881741 -0.00366852 0.00179158 -0.00092800 0.00045610 -0.00020176 0.00006638 -0.00012406 0.00023003 -0.00029814 0.00033712 -0.00015925 0.00083003 0.01748895 -0.00732136 0.00357950 -0.00185436 0.00091149 -0.00040327 0.00013266 -0.00024783 0.00045866 -0.00059018 0.00067225 -0.00032681 0.00171359 0.02978248 -0.01262315 0.00618442 -0.00320624 0.00157615 -0.00069717 0.00022937 -0.00042883 0.00079608 -0.00103633 0.00116683 -0.00054174 0.00281362 0.05406343 -0.02332245 0.01146298 -0.00594547 0.00292352 -0.00129377 0.00042560 -0.00079468 0.00146805 -0.00187579 0.00215219 -0.00107521 0.00567078 0.09383274 -0.04175790 0.02063308 -0.01072239 0.00527394 -0.00233260 0.00076752 -0.00143601 0.00267346 -0.00351687 0.00391965 -0.00174338 0.00897179 0.16299641 -0.07614572 0.03796932 -0.01975878 0.00972553 -0.00430637 0.00141649 -0.00264221 0.00486087 -0.00611349 0.00713147 -0.00377771 0.02016582 0.25599105 -0.13019278 0.06592893 -0.03449666 0.01699611 -0.00751618 0.00247381 -0.00463709 0.00869361 -0.01172003 0.01275180 -0.00507646 0.02544791 0.32132923 -0.18396875 0.09547527 -0.05013030 0.02474327 -0.01097623 0.00360923 -0.00670714 0.01215164 -0.01438737 0.01787469 -0.01143638 0.06310692 0.23433074 -0.12258185 0.06109902 -0.03203844 0.01575992 -0.00692016 0.00228326 -0.00437397 0.00888352 -0.01515583 0.01287684 0.00186465 -0.01917883 0.05731556 0.23921381 -0.19190799 0.11336283 -0.05760288 0.02553918 -0.00843195 0.01609461 -0.03212825 0.05223165 -0.04777154 0.00103799 0.01553439 0.00048221 0.58973606 -0.59360208 0.36961647 -0.19131760 0.08609971 -0.02833881 0.05229117 -0.09139963 0.09187527 -0.13839984 0.12816226 -0.74745745 0.00058460 0.30550381 -0.28946215 0.19622003 -0.10384911 0.04572721 -0.01521327 0.03060047 -0.07213881 0.16425115 -0.10329536 -0.10639987 0.74595988 -0.00034353 0.02284923 0.76858547 -0.85640683 0.51788511 -0.23824938 0.07935532 -0.15526718 0.32992185 -0.61527608 0.53459642 0.07967068 -0.64037522 0.00015763 0.00210219 0.59373884 -0.82951032 0.54684567 -0.26662081 0.08831351 -0.15661812 0.21984888 0.05907524 0.32526085 -0.89408124 5.29121721 -0.00008103 -0.00126805 0.04600803 0.86989218 -0.84276866 0.45146586 -0.15176336 0.27851487 -0.41822840 0.02594396 -1.00086975 2.12835512 -14.19963617 0.00004752 0.00054900 0.00806029 0.77247058 -1.14208198 0.66237600 -0.23237361 0.48532958 -1.18832108 2.76565683 -1.67829073 -2.05728975 18.80067933 -0.00002419 -0.00027397 -0.00415663 0.03613850 0.97786472 -0.80303269 0.30070777 -0.73783165 2.18981960 -6.44446729 6.62026875 0.54168808 -16.36934488 0.00001168 0.00014870 0.00201339 0.00848765 0.77828484 -0.98410240 0.39009961 -0.65547810 0.27048755 6.59284970 -9.35806997 1.00609328 11.00829105 -0.00000543 -0.00006780 -0.00097724 -0.00401381 -0.00369261 0.95354782 -0.47605150 1.54619844 -3.80382645 -3.15355449 8.79354850 -1.92608914 -6.15832016 0.00000271 0.00003314 0.00050022 0.00199644 0.01613849 0.71401736 -0.66677306 0.18051449 4.57210097 -0.78696597 -7.56585679 2.70146217 3.65089138 -0.00000152 -0.00001870 -0.00028232 -0.00116863 -0.00904086 -0.05475014 0.45270419 -2.02782212 -2.30741465 3.63520317 6.40764162 -3.76886964 -2.55623551 0.00000084 0.00001035 0.00015277 0.00064290 0.00587146 0.04152085 0.84196842 0.69262792 -0.48621556 -4.29100872 -4.37071143 4.90702803 1.86384138 -0.00000039 -0.00000475 -0.00007199 -0.00030066 -0.00238086 -0.01862812 0.08327282 0.81259238 1.09774350 2.42639535 1.58142726 -5.14066469 -1.23154190 0.00000011 0.00000137 0.00002069 0.00008673 0.00071130 0.00546171 0.00474359 -0.07925027 -0.10194920 -0.27184395 0.16627836 2.87324970 0.50102676 7 -4149.5150 -780.1114 -199.3399 -52.0694 -11.9720 -2.0301 -0.1995 * p-type ANO's, max 11 functions can be used. 24 11 24475792.1 4996620.96 1230072.59 341556.334 104235.432 34517.3549 12347.7555 4763.55511 1971.43117 866.371783 399.530174 191.252466 92.4117224 46.6107541 23.4581253 11.6727129 5.73200210 2.66136240 1.17465460 0.48459258 0.19383703 0.07753481 0.03101393 0.01240557 0.00004644 -0.00002451 0.00001273 -0.00000604 0.00000242 -0.00000121 0.00000273 -0.00000274 0.00000395 -0.00000399 0.00000826 0.00010625 -0.00005613 0.00002918 -0.00001384 0.00000556 -0.00000277 0.00000624 -0.00000626 0.00000907 -0.00000930 0.00001918 0.00029808 -0.00015776 0.00008203 -0.00003890 0.00001562 -0.00000779 0.00001758 -0.00001765 0.00002543 -0.00002547 0.00005281 0.00076776 -0.00040740 0.00021199 -0.00010061 0.00004039 -0.00002013 0.00004527 -0.00004537 0.00006611 -0.00006880 0.00014145 0.00204301 -0.00108895 0.00056723 -0.00026899 0.00010804 -0.00005390 0.00012196 -0.00012260 0.00017531 -0.00017106 0.00035687 0.00553605 -0.00296829 0.00154843 -0.00073584 0.00029534 -0.00014716 0.00032974 -0.00032992 0.00048603 -0.00052350 0.00106876 0.01533076 -0.00830722 0.00434525 -0.00206112 0.00082828 -0.00041346 0.00093978 -0.00094685 0.00133604 -0.00124274 0.00262391 0.04224144 -0.02324345 0.01220288 -0.00581394 0.00233347 -0.00116199 0.00259099 -0.00258682 0.00387080 -0.00436553 0.00883410 0.10954510 -0.06204913 0.03282643 -0.01559925 0.00627537 -0.00313517 0.00716773 -0.00724223 0.01004813 -0.00876134 0.01883834 0.24091629 -0.14211453 0.07596502 -0.03641830 0.01462237 -0.00727504 0.01609289 -0.01601662 0.02460016 -0.02975457 0.05945323 0.37759426 -0.23285267 0.12607449 -0.06003768 0.02421931 -0.01213375 0.02828699 -0.02882874 0.03764685 -0.02461926 0.05733358 0.31939856 -0.13089169 0.05712416 -0.02660283 0.01037863 -0.00502224 0.00881173 -0.00761278 0.02175865 -0.05798894 0.10094044 0.09516698 0.33892098 -0.28603515 0.15542610 -0.06354444 0.03147436 -0.06525906 0.06375491 -0.12310628 0.22623009 -0.43388230 0.00168006 0.58086263 -0.51000240 0.26805836 -0.11159019 0.05679952 -0.14429626 0.15337851 -0.15802320 -0.05639368 0.01001741 0.00151049 0.21411013 0.15644099 -0.13803252 0.06567222 -0.03547970 0.11688264 -0.14110464 0.08206725 0.33212182 -0.36110448 -0.00095083 0.01178959 0.76155164 -0.68019008 0.30648748 -0.15296239 0.29637807 -0.28867286 0.73195633 -1.73835381 3.17598282 0.00046262 0.00101599 0.29366608 -0.00824155 -0.01815339 0.00571119 0.07546646 -0.07105335 -0.55478996 2.78011908 -5.95703491 -0.00021911 -0.00053739 0.00848438 0.87014052 -0.61288836 0.35327338 -1.15654483 1.45354498 -1.39427243 -2.19744930 6.09914632 0.00011070 0.00018140 0.00222681 0.31020113 -0.04437610 -0.02799689 0.92014207 -2.10289341 3.26674828 0.80605992 -4.57015728 -0.00005345 -0.00008998 -0.00110911 -0.00269155 0.79733656 -0.64194157 0.91123825 1.09655532 -3.77487360 0.43263224 3.14717536 0.00002804 0.00004726 0.00055648 0.00610826 0.35840600 0.01771455 -1.78597773 0.64276321 3.28189270 -1.46710412 -2.40162503 -0.00001489 -0.00002528 -0.00029365 -0.00324266 0.00509346 0.85691838 0.56700057 -1.81503224 -2.09844619 2.41371404 2.04041571 0.00000710 0.00001199 0.00014107 0.00153178 0.00676644 0.23202682 0.44372045 1.24851335 0.52714762 -2.80886371 -1.64748605 -0.00000225 -0.00000380 -0.00004472 -0.00048638 -0.00209766 0.00697500 0.05816811 0.18632610 0.40646098 1.77641721 0.85355241 5 -656.8110 -164.3324 -40.3735 -8.2601 -1.0368 * d-type ANO's, max 10 functions can be used. 18 10 13593.1972 5722.49932 2468.79111 1095.21968 497.446786 234.850666 114.637756 57.5696949 29.2254415 14.6831177 7.38785504 3.48667033 1.62869781 0.70098261 0.27589962 0.11035985 0.04414394 0.01765757 0.00033848 -0.00018874 0.00008253 -0.00002348 0.00004059 -0.00003562 0.00003273 -0.00002592 0.00005596 -0.00028653 0.00087858 -0.00049082 0.00021101 -0.00005953 0.00010140 -0.00011251 0.00017307 -0.00014119 0.00018652 0.00036772 0.00425243 -0.00238784 0.00104710 -0.00029819 0.00051571 -0.00044462 0.00038586 -0.00030412 0.00069368 -0.00396152 0.01724703 -0.00975021 0.00422529 -0.00119563 0.00204639 -0.00212008 0.00290589 -0.00235567 0.00345001 0.00054596 0.06369174 -0.03651179 0.01603810 -0.00456359 0.00787033 -0.00709288 0.00710096 -0.00566060 0.01119954 -0.04597220 0.18084126 -0.10555275 0.04612052 -0.01307211 0.02239732 -0.02282598 0.03036881 -0.02460422 0.03709470 -0.01211213 0.35104157 -0.20304911 0.08959085 -0.02552751 0.04417305 -0.03906111 0.03670744 -0.02929741 0.06288027 -0.31108077 0.38715443 -0.17626988 0.06932502 -0.01920698 0.03281516 -0.04101821 0.07210058 -0.05959625 0.07509261 0.23833867 0.18505771 0.17557229 -0.11169901 0.03297274 -0.05576242 0.07292895 -0.14066689 0.11806783 -0.13192136 -0.59996100 0.02625214 0.52713959 -0.31259185 0.09337407 -0.16728223 0.12686823 -0.05087128 0.04451784 -0.25353556 2.91442794 0.00084678 0.37483897 -0.10769667 0.02401340 -0.03923509 0.12612763 -0.35348239 0.28494090 -0.20713303 -4.83441705 -0.00003708 0.06792331 0.47044547 -0.17030886 0.32619154 -0.55575052 1.25921045 -1.18638624 1.86983627 4.35474921 0.00003921 -0.00187619 0.54535143 -0.20079556 0.41557990 -0.12836899 -1.09922154 1.48626295 -2.90135110 -2.74432589 -0.00002084 0.00094916 0.15247220 0.17868694 -0.89432257 1.27244074 -0.14592871 -0.90961453 2.68367902 1.40501445 0.00001109 -0.00050280 0.00093956 0.50706890 -0.31071379 -1.22837864 1.27222955 0.12378985 -2.28554727 -0.75504047 -0.00000592 0.00024431 0.00232502 0.42538797 0.65178768 0.01702029 -1.67168382 0.70015000 2.02173755 0.45464184 0.00000279 -0.00011928 -0.00124620 0.10978918 0.24894074 0.74527260 0.94821618 -1.48777652 -1.56677653 -0.24913753 -0.00000095 0.00003978 0.00040752 0.01705211 0.01610911 0.00992073 0.24258846 1.40973685 0.77342316 0.09072135 4 -130.7901 -27.5367 -3.8931 -0.2211 * f-type ANO's, max 8 functions can be used. 14 8 866.371783 399.530174 191.252466 92.4117224 46.6107541 23.4581253 11.6727129 5.73200210 2.66136240 1.17465460 0.48459258 0.19383703 0.07753481 0.03101392 0.00103293 -0.00029853 0.00025045 -0.00029417 0.00015539 -0.00005535 0.00053181 -0.00194429 0.00407150 -0.00116476 0.00098463 -0.00173512 0.00171566 -0.00053073 0.00079255 0.00189377 0.02208964 -0.00639994 0.00537868 -0.00684932 0.00434765 -0.00147004 0.01017861 -0.03291423 0.07704190 -0.02223456 0.01877608 -0.02993115 0.02658787 -0.00834248 0.02159336 -0.01296381 0.19810601 -0.05745372 0.04830565 -0.06330847 0.04239227 -0.01415161 0.08722490 -0.25856727 0.34917150 -0.09527106 0.07983171 -0.13155061 0.12224752 -0.03856881 0.08736559 -0.00794873 0.37802491 -0.08372990 0.06663758 -0.06117620 0.01030972 -0.00671875 0.17505799 -0.75637252 0.21548573 0.05837429 -0.06310909 0.03816539 0.02879989 -0.00167708 -0.38490423 2.36975024 0.04597429 0.28573759 -0.26462263 0.65178902 -0.86870844 0.30463179 -0.53872962 -2.55214314 0.00032619 0.42677979 -0.34362457 -0.04568481 1.11502109 -0.48116605 1.50820427 1.70847836 0.00060590 0.35549935 0.22015083 -0.90842227 -0.23763990 0.21919456 -1.82863534 -1.01852926 -0.00026223 0.16838857 0.54302741 0.39681034 -0.78127227 0.34436138 1.75689925 0.64285508 0.00013269 0.01802428 0.34730120 0.41368603 0.82803712 -1.07118619 -1.27063761 -0.36788320 -0.00004512 0.01830821 -0.02207100 0.01273063 0.14523986 1.33176130 0.45295514 0.12581247 2 -14.0767 -0.3057 * g-type ANO's, max 6 functions can be used. 6 6 3.48667033 1.62869781 0.70098261 0.27589962 0.11035985 0.04414394 0.06776115 -0.03921079 0.32097805 -0.71093301 1.06851414 -0.71678574 0.22399615 -0.43504700 0.75216509 0.29947016 -1.40084189 1.07325071 0.60608854 -0.31924903 -0.88691304 0.53210692 1.00834559 -1.00878255 0.30737322 0.68300422 0.03999153 -1.07089772 -0.52534894 1.04407276 0.07796844 0.34096295 0.50651770 0.92673725 -0.11712305 -1.22086129 0.00567007 0.03816174 0.01313352 0.06247402 0.69067478 1.09187504 0 * h-type ANO's, max 3 functions can be used. 3 3 0.84117913 0.33107954 0.13243182 0.85186881 -0.74307647 0.38161879 0.22358175 0.95869481 -0.97954752 0.07083891 0.22804105 1.17876535 0 ******************************************************************************** /U.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h. B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark, Chem. Phys.Letters 409, 295-299 (2005). ************************************************************************ * U Uranium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2 * * Basic primitive: Widmark ANO-R * * * * Contraction: State Field Method Weight * * U(5L,f3ds2) 0.000 CASPT2 1/4 * * U(5L,f3ds2) 0.000 CASPT2 1/4 * * U+(4I,f3s2) 0.000 CASPT2 1/4 * * U(5L,f3ds2) 0.010 CASPT2 1/4 * * * * Contraction range: 7s6p4d2f - 12s10p9d7f5g3h * * Basis set convergence: * * Contraction CASPT2 U(5L,f3ds2) U(5K,f3ds2) IP(eV) * * MB:7s6p4d2f -27949.84770511 0.032 5.684 * * DZP:8s7p5d3f1g -27950.08312022 0.071 6.043 * * TZP:9s8p6d4f2g1h -27950.15580572 0.082 6.090 * * QZP:10s9p7d5f3g2h -27950.17774784 0.079 6.139 * * large:12s10p9d7f5g3h -27950.18599828 0.076 6.154 * * primitive -27950.18627913 0.076 6.155 * * expt (J-averaged) -0.031 6.002 * * * Calculation of the electronic spectrum including spin-orbit coupling * * Only 5L and 5K included * * Experimental values from NIST within parentheses (in eV). * *----------------------------------------------------------------------* * 5L 6 0.000(0. ) * * 5L 7 0.378(0.471) * * 5L 8 0.811(0.947) * * 5L 9 1.298(1.402) * * 5L 10 1.839(1.840) * * 5K 5 0.143(0.076) * * 5K 6 0.470(0.530) * * 5K 7 0.852(0.908) * * 5K 8 1.289(1.324) * * 5K 9 1.780(1.678) * ************************************************************************ Options OrbitalEnergies EndOptions 92.00 5 * s-type ANO's, max 12 functions can be used. 26 12 54451891.1 13888721.4 4408873.42 1513672.40 553624.062 211319.244 83690.7483 34026.0317 14084.0491 5932.99899 2559.35768 1134.91825 515.305346 243.174276 118.688499 59.6159312 30.2863196 15.2365445 7.68445704 3.64104506 1.70325241 0.73259567 0.28728880 0.11491552 0.04596620 0.01838648 0.00220712 -0.00091484 0.00044665 -0.00023182 0.00011469 -0.00005059 0.00001615 -0.00003691 0.00005733 -0.00007623 0.00008530 -0.00020905 0.00216389 -0.00089940 0.00043932 -0.00022805 0.00011282 -0.00004976 0.00001589 -0.00003632 0.00005644 -0.00007518 0.00008390 -0.00020381 0.00595756 -0.00247916 0.00121125 -0.00062875 0.00031108 -0.00013722 0.00004380 -0.00010011 0.00015544 -0.00020649 0.00023142 -0.00057005 0.00907607 -0.00379728 0.00185692 -0.00096423 0.00047707 -0.00021042 0.00006717 -0.00015360 0.00023880 -0.00031852 0.00035472 -0.00085589 0.01798328 -0.00756991 0.00370589 -0.00192459 0.00095234 -0.00042012 0.00013410 -0.00030640 0.00047540 -0.00063004 0.00070880 -0.00176759 0.03028123 -0.01290570 0.00633125 -0.00329049 0.00162836 -0.00071817 0.00022927 -0.00052456 0.00081649 -0.00109330 0.00121042 -0.00286336 0.05473004 -0.02373688 0.01168197 -0.00607410 0.00300676 -0.00132675 0.00042348 -0.00096680 0.00149724 -0.00197201 0.00224052 -0.00576299 0.09429869 -0.04218079 0.02086900 -0.01087171 0.00538304 -0.00237393 0.00075794 -0.00173636 0.00271061 -0.00366308 0.00399910 -0.00900589 0.16307628 -0.07652356 0.03820360 -0.01992997 0.00987561 -0.00436017 0.00139157 -0.00317127 0.00489041 -0.00635235 0.00737947 -0.02026177 0.25493454 -0.13004291 0.06591811 -0.03457316 0.01714692 -0.00756082 0.00241472 -0.00554938 0.00872515 -0.01204898 0.01272141 -0.02512112 0.31985104 -0.18297781 0.09498420 -0.04998678 0.02483820 -0.01098661 0.00350504 -0.00793508 0.01204429 -0.01482969 0.01873379 -0.06302581 0.23476028 -0.12170567 0.06043627 -0.03171403 0.01569262 -0.00686879 0.00219994 -0.00525004 0.00895201 -0.01524303 0.01110111 0.02056739 0.05867659 0.23704005 -0.19080921 0.11304642 -0.05783556 0.02557082 -0.00819405 0.01940635 -0.03250247 0.05296992 -0.04321140 -0.02053705 0.00047976 0.58793649 -0.59118483 0.36905735 -0.19240913 0.08636292 -0.02757229 0.06156822 -0.09004655 0.09603073 -0.15419238 0.75136479 0.00069094 0.30762638 -0.29255942 0.19834884 -0.10557995 0.04636007 -0.01498208 0.03874099 -0.07602682 0.16657759 -0.07178578 -0.75185892 -0.00043125 0.02345740 0.76382781 -0.85313355 0.51985610 -0.23862375 0.07714375 -0.18974269 0.33835567 -0.62633306 0.46517208 0.69775039 0.00022266 0.00213321 0.59747508 -0.83761087 0.55773522 -0.27156604 0.08715073 -0.18051755 0.20796705 0.03794867 0.51204573 -5.49181685 -0.00012497 -0.00129489 0.04723216 0.86660758 -0.85140330 0.45642529 -0.14854550 0.32008395 -0.39754293 0.06972485 -1.39498019 14.59107452 0.00007405 0.00056877 0.00806865 0.77771464 -1.15725011 0.67119773 -0.22824508 0.61970446 -1.26191978 2.83134075 -1.13485648 -19.25883261 -0.00003837 -0.00028415 -0.00416882 0.03677785 0.99268289 -0.82107905 0.29745117 -0.98232581 2.40509953 -6.72580446 6.09828859 16.65338949 0.00001878 0.00015297 0.00199713 0.00845849 0.77480572 -0.96584106 0.36678991 -0.65115814 -0.12543976 7.03796248 -9.03304562 -11.02584512 -0.00000860 -0.00006871 -0.00095434 -0.00391948 -0.00269036 0.94475383 -0.44850492 1.88092731 -3.36627488 -3.63717122 8.75632601 5.98869977 0.00000419 0.00003242 0.00047481 0.00189626 0.01509524 0.70758314 -0.61843120 -0.25572560 4.34100181 -0.32783446 -7.80308511 -3.33688401 -0.00000221 -0.00001731 -0.00025142 -0.00104308 -0.00807389 -0.04400079 0.34517501 -1.69216539 -2.30836571 3.15960581 6.80133617 2.04071955 0.00000102 0.00000799 0.00011637 0.00049012 0.00422234 0.03528890 0.85948935 0.56761690 -0.45807495 -3.71473078 -4.73497555 -1.09430472 -0.00000029 -0.00000228 -0.00003333 -0.00013901 -0.00105574 -0.00794235 0.13433042 0.70841902 1.03545750 1.85867436 1.86754120 0.36204213 7 -4260.2460 -804.1972 -206.2303 -54.2260 -12.5599 -2.1136 -0.2003 * p-type ANO's, max 10 functions can be used. 23 10 25140169.8 5208152.20 1294048.87 361903.584 110991.544 36848.5188 13185.4054 5078.98624 2096.86940 919.258612 423.117986 202.380171 98.0735543 49.5491281 24.9717401 12.4552362 6.12921286 2.81055699 1.22934416 0.50751736 0.20300694 0.08120277 0.03248111 0.00004813 -0.00002545 0.00001327 -0.00000634 0.00000253 -0.00000125 0.00000289 -0.00000301 0.00000437 -0.00000947 0.00010796 -0.00005716 0.00002980 -0.00001425 0.00000568 -0.00000281 0.00000649 -0.00000674 0.00000986 -0.00002160 0.00030139 -0.00015984 0.00008338 -0.00003985 0.00001589 -0.00000788 0.00001819 -0.00001891 0.00002743 -0.00005898 0.00076763 -0.00040817 0.00021307 -0.00010193 0.00004064 -0.00002013 0.00004633 -0.00004814 0.00007080 -0.00015707 0.00202451 -0.00108121 0.00056503 -0.00027004 0.00010771 -0.00005342 0.00012357 -0.00012859 0.00018487 -0.00038914 0.00543449 -0.00291961 0.00152796 -0.00073193 0.00029179 -0.00014444 0.00033153 -0.00034428 0.00051284 -0.00117016 0.01493379 -0.00810616 0.00425364 -0.00203321 0.00081137 -0.00040274 0.00093506 -0.00097405 0.00137816 -0.00279092 0.04092895 -0.02255624 0.01187920 -0.00570567 0.00227477 -0.00112507 0.00257210 -0.00266884 0.00404978 -0.00960132 0.10608046 -0.06012973 0.03190610 -0.01527623 0.00610197 -0.00303255 0.00707440 -0.00737982 0.01022689 -0.01966328 0.23472762 -0.13847662 0.07422421 -0.03587714 0.01431120 -0.00706850 0.01605771 -0.01664638 0.02604088 -0.06541653 0.37397471 -0.23071829 0.12530438 -0.06010369 0.02406641 -0.01200768 0.02844972 -0.02979198 0.03836539 -0.05870650 0.32637560 -0.14219874 0.06476859 -0.03078135 0.01202743 -0.00574460 0.01121013 -0.01107467 0.02976724 -0.12967227 0.10301997 0.31371572 -0.26679926 0.14679356 -0.05971068 0.02922136 -0.06285465 0.06525027 -0.13375249 0.48699653 0.00279883 0.58578562 -0.51762506 0.27432716 -0.11325161 0.05771272 -0.14660862 0.15761475 -0.15029261 -0.05710918 0.00150649 0.23358865 0.11023319 -0.10683203 0.05142216 -0.02906200 0.09756271 -0.11732246 0.01683184 0.61204634 -0.00095180 0.01401560 0.76319724 -0.68927026 0.30988551 -0.15242472 0.31496209 -0.33641747 0.88199331 -3.79864401 0.00045267 0.00132789 0.32016400 -0.04511906 -0.00162654 -0.00518453 0.07997886 -0.05115869 -0.71607493 6.56290363 -0.00020896 -0.00070083 0.01038341 0.88374783 -0.61491714 0.36102230 -1.15072284 1.45627463 -1.27583058 -6.32200976 0.00010657 0.00025773 0.00235435 0.31474680 -0.04831571 -0.05204337 0.90634525 -2.08285190 3.26910258 4.46406851 -0.00005157 -0.00013023 -0.00120630 -0.00383958 0.78520161 -0.58615302 0.86865431 0.98771214 -3.97935188 -2.74285254 0.00002586 0.00006609 0.00059212 0.00634125 0.36883826 -0.00466344 -1.59594257 0.87816114 3.68442439 1.63415798 -0.00001209 -0.00003101 -0.00027656 -0.00295588 0.00974361 0.76011913 0.27235757 -2.09613696 -2.66553378 -0.87566770 0.00000381 0.00000973 0.00008800 0.00091901 0.00393773 0.34466237 0.62808706 1.47820015 1.14931187 0.30608564 5 -674.8688 -169.6274 -42.0040 -8.6576 -1.0675 * d-type ANO's, max 9 functions can be used. 17 9 14084.0491 5932.99899 2559.35768 1134.91825 515.305346 243.174276 118.688499 59.6159312 30.2863196 15.2365445 7.68445704 3.64104506 1.70325241 0.73259567 0.28728880 0.11491552 0.04596620 0.00033947 -0.00019023 0.00008419 -0.00002417 0.00004083 -0.00003548 0.00003863 -0.00006292 0.00029280 0.00087232 -0.00048982 0.00021318 -0.00006071 0.00010152 -0.00010949 0.00019397 -0.00021281 -0.00033985 0.00421488 -0.00237849 0.00105557 -0.00030337 0.00051255 -0.00043785 0.00045133 -0.00076917 0.00401376 0.01703309 -0.00967795 0.00424535 -0.00121267 0.00203445 -0.00205958 0.00326543 -0.00389601 -0.00009514 0.06291111 -0.03624040 0.01611232 -0.00462731 0.00780232 -0.00694140 0.00816364 -0.01245559 0.04698218 0.17911310 -0.10506406 0.04647235 -0.01329670 0.02232463 -0.02225591 0.03428952 -0.04192641 0.01679458 0.34934592 -0.20316127 0.09073789 -0.02609426 0.04412264 -0.03858556 0.04278248 -0.06978053 0.31473873 0.38813387 -0.17873879 0.07131230 -0.01995191 0.03349256 -0.04024276 0.08085696 -0.08488816 -0.23519250 0.18763824 0.17180025 -0.11169370 0.03337826 -0.05563803 0.06983471 -0.15634628 0.15359215 0.57080477 0.02706789 0.52735191 -0.31782646 0.09595347 -0.16736694 0.12700314 -0.06579834 0.26242278 -2.88759649 0.00084101 0.37662260 -0.10989972 0.02471010 -0.04116428 0.12290035 -0.39434892 0.25967141 4.84616576 -0.00003822 0.06836521 0.47621528 -0.17555510 0.33376318 -0.54239041 1.43598054 -2.08783457 -4.38506153 0.00002880 -0.00152521 0.54344354 -0.20058828 0.39430219 -0.12141357 -1.28617492 3.16695955 2.75509890 -0.00002099 0.00096100 0.14989230 0.18725811 -0.87935533 1.20082443 -0.09192192 -2.80797646 -1.39285945 0.00000923 -0.00046099 0.00134945 0.50952218 -0.29430878 -1.07660804 1.34134400 2.16650043 0.72061433 -0.00000508 0.00020151 0.00174976 0.42239716 0.61566420 -0.14601533 -1.79188183 -1.54903688 -0.38653799 0.00000149 -0.00007095 -0.00080993 0.10979938 0.29871334 0.84245268 1.14710555 0.71728161 0.14447175 4 -135.0533 -28.7666 -4.1465 -0.2081 * f-type ANO's, max 7 functions can be used. 13 7 919.258612 423.117986 202.380171 98.0735543 49.5491281 24.9717401 12.4552362 6.12921286 2.81055699 1.22934416 0.50751736 0.20300694 0.08120277 0.00097235 -0.00029824 0.00025710 -0.00028087 0.00017144 -0.00060108 0.00194136 0.00386712 -0.00116669 0.00103459 -0.00163669 0.00166968 -0.00078016 -0.00098001 0.02099706 -0.00645060 0.00559096 -0.00657790 0.00463048 -0.01152696 0.03411839 0.07364151 -0.02245382 0.01978025 -0.02856186 0.02653081 -0.02325099 0.02695220 0.19237514 -0.05918698 0.05138879 -0.06218007 0.04587933 -0.09999081 0.27586962 0.34558643 -0.09986172 0.08701092 -0.12853200 0.12327356 -0.09004961 0.03868733 0.38110040 -0.09087863 0.07233751 -0.06378087 0.02097043 -0.18955168 0.62954427 0.22259696 0.05944036 -0.06841763 0.04998179 0.00444742 0.44907446 -2.19144007 0.04779151 0.30881412 -0.30813065 0.63234650 -0.85806468 0.45176433 2.43152715 -0.00024132 0.43952706 -0.30842150 -0.10960497 1.15213724 -1.44987980 -1.68511594 0.00084422 0.33897518 0.31127779 -0.84172394 -0.26896641 1.76982701 1.02454931 -0.00034235 0.14449536 0.51507720 0.40409435 -0.80926157 -1.57283934 -0.61813959 0.00012829 0.00955121 0.30190651 0.46743469 0.93444010 0.87571358 0.27578596 2 -14.9683 -0.3783 * g-type ANO's, max 5 functions can be used. 5 5 3.64104506 1.70325241 0.73259567 0.28728880 0.11491552 0.10060766 -0.13070290 0.42421429 -0.78334372 1.20431475 0.26848794 -0.51609772 0.56182889 0.56698267 -1.73369719 0.59081645 -0.10454082 -0.97361898 0.28548385 1.43856604 0.27489743 0.66690153 0.27608881 -0.96908071 -1.09413454 0.05856810 0.27949754 0.45571684 0.98131659 0.64980257 0 * h-type ANO's, max 3 functions can be used. 3 3 0.87911480 0.33517027 0.13406808 0.88366614 -0.70601921 0.30903755 0.18725231 1.01899407 -0.88951198 0.06127511 0.14543540 1.18913311 0 ******************************************************************************** /Np.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h. B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark, Chem. Phys.Letters 409, 295-299 (2005). ************************************************************************ * Np Neptunium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2 * * Basic primitive: Widmark ANO-R * * * * Contraction: State Field Method Weight * * Np(6L,f4ds2) 0.000 CASPT2 1/3 * * Np+(7L,f4ds) 0.000 CASPT2 1/3 * * Np(6L,f4ds2) 0.010 CASPT2 1/3 * * * * Contraction range: 7s6p4d2f - 12s10p9d7f5g3h * * Basis set convergence: * * Contraction CASPT2 Np(6L,f4ds2)) IP(eV) * * MB:7s6p4d2f -28736.93522028 5.664 * * DZP:8s7p5d3f1g -28737.21800240 6.020 * * TZP:9s8p6d4f2g1h -28737.30178223 6.093 * * QZP:10s9p7d5f3g2h -28737.32581597 6.152 * * large:12s10p9d7f5g3h -28737.33484398 6.173 * * primitive -28737.33523211 6.173 * * expt (not J-averaged) 6.266 * * Calculation of the electronic spectrum including spin-orbit coupling * * Included aree 5f46d7s2 6L, 6K, 6I, 6G, 6H and 4G * * Basis set: 10s9p7d5f3g2h * * Experimental values from NIST within parentheses (in eV). * *----------------------------------------------------------------------* * Np Np+ (only 7L,7K, 7I) * * 6L 11/2 0.000(0. ) 7L 5 0.000(0.000) * * 6L 13/2 0.319(0.434) 7L 6 0.261(0.220) * * 6L 15/2 0.687(0.855) 7L 7 0.566(0.594) * * 6L 17/2 1.100(1.242) 7L 8 0.914 * * 6L 19/2 1.560(1.603) 7L 9 1.306 * * 6L 21/2 2.092(1.990) 7L 10 1.742 * * 6K 9/2 0.332(0.252) 7L 11 2.221 * * 6K 11/2 0.607(0.642) 7K 4 0.388(0.307) * * 6K 13/2 0.927(0.966) 7K 5 0.606(0.497) * * 6K 15/2 1.309(1.302) 7K 6 0.868 * * 6K 17/2 1.734(1.605) 7K 7 1.174 * * 6K 19/2 2.212(1.899) 7K 8 1.523 * * 6I 7/2 0.407(0.427) 7K 9 1.916 * * 6I 9/2 0.694(0.823) 7K 10 2.353 * * 6I 11/2 1.026(1.201) 7I 3 0.671(0.522) * * 6I 13/2 1.385(1.411) 7I 4 0.845(0.676) * * 6G 3/2 0.854(0.802) 7I 5 1.064 * * 6H 5/2 0.880(0.869) 7I 6 1.325 IP: 6.14 (6.26) * ************************************************************************ Options OrbitalEnergies EndOptions 93.00 5 * s-type ANO's, max 12 functions can be used. 26 12 54864668.2 14040009.9 4476451.80 1543684.75 566953.466 217132.780 86207.9275 35100.9143 14535.1745 6120.46614 2637.80466 1168.41635 529.953554 249.908662 121.935458 61.2379354 31.1046482 15.6603121 7.91276020 3.75960486 1.75716403 0.75002319 0.29283572 0.11713428 0.04685371 0.01874148 0.00233184 -0.00097190 0.00047511 -0.00024718 0.00012306 -0.00005441 0.00001738 -0.00003799 0.00006304 -0.00008558 0.00008756 -0.00021889 0.00224790 -0.00093955 0.00045952 -0.00023911 0.00011905 -0.00005263 0.00001681 -0.00003676 0.00006103 -0.00008297 0.00008460 -0.00020988 0.00621237 -0.00259956 0.00127170 -0.00066173 0.00032947 -0.00014567 0.00004653 -0.00010170 0.00016871 -0.00022884 0.00023457 -0.00058906 0.00933599 -0.00392789 0.00192327 -0.00100109 0.00049845 -0.00022037 0.00007040 -0.00015396 0.00025571 -0.00034799 0.00035394 -0.00087287 0.01847590 -0.00782043 0.00383347 -0.00199566 0.00099378 -0.00043944 0.00014037 -0.00030668 0.00050836 -0.00068827 0.00070879 -0.00179906 0.03084716 -0.01321977 0.00649370 -0.00338308 0.00168477 -0.00074483 0.00023795 -0.00052071 0.00086587 -0.00118200 0.00119359 -0.00289333 0.05554786 -0.02422257 0.01193640 -0.00622142 0.00309936 -0.00137081 0.00043786 -0.00095572 0.00158130 -0.00213048 0.00222030 -0.00578884 0.09512061 -0.04277172 0.02118824 -0.01106469 0.00551312 -0.00243718 0.00077870 -0.00170659 0.00284598 -0.00391368 0.00388473 -0.00902113 0.16377326 -0.07721817 0.03859799 -0.02018439 0.01006609 -0.00445453 0.00142270 -0.00309874 0.00510573 -0.00680394 0.00728264 -0.02009193 0.25475948 -0.13041322 0.06617422 -0.03478990 0.01736178 -0.00767462 0.00245285 -0.00539572 0.00906189 -0.01268134 0.01207126 -0.02495256 0.31876027 -0.18235328 0.09469667 -0.04994536 0.02498090 -0.01107375 0.00353530 -0.00763911 0.01238868 -0.01581979 0.01871066 -0.06154284 0.23403763 -0.11935846 0.05885613 -0.03088891 0.01535232 -0.00673931 0.00216037 -0.00497658 0.00907481 -0.01513552 0.00844991 0.02009258 0.05888598 0.23963578 -0.19355690 0.11504112 -0.05920735 0.02626480 -0.00842293 0.01917907 -0.03424867 0.05483536 -0.03699219 -0.01668620 0.00044606 0.58703964 -0.59158577 0.37050362 -0.19464714 0.08755145 -0.02797108 0.05941643 -0.09286025 0.10636378 -0.16392405 0.73438461 0.00074438 0.30510481 -0.28576906 0.19340766 -0.10314702 0.04548235 -0.01471764 0.03734897 -0.07836178 0.16240703 -0.03021548 -0.72644598 -0.00047572 0.02307023 0.76776530 -0.86305899 0.52965253 -0.24427756 0.07904520 -0.18776042 0.35699432 -0.64226514 0.37205624 0.63734277 0.00025667 0.00205965 0.59230545 -0.82961348 0.55928094 -0.27294834 0.08764239 -0.16914774 0.20534942 -0.01008760 0.67412218 -5.36734306 -0.00014825 -0.00124838 0.04563491 0.88086309 -0.88290215 0.47521023 -0.15483357 0.31126139 -0.41422764 0.21618593 -1.77473439 14.50060163 0.00008813 0.00054220 0.00806235 0.76814434 -1.15007063 0.67378716 -0.22946615 0.61132899 -1.32573835 2.79157414 -0.39197791 -19.31864850 -0.00004572 -0.00026677 -0.00416239 0.03448632 1.02925987 -0.86978573 0.31539711 -1.01189927 2.61139165 -7.00472178 5.07247026 16.77770256 0.00002223 0.00014182 0.00196241 0.00838174 0.75258734 -0.92675364 0.35162411 -0.52274879 -0.39161413 7.58411130 -8.05192618 -11.10009745 -0.00001009 -0.00006297 -0.00092621 -0.00381745 -0.00474963 0.97302834 -0.46414280 1.73594690 -3.16586497 -4.30119625 8.16882985 6.06956127 0.00000494 0.00002982 0.00046275 0.00184950 0.01466522 0.67488151 -0.60377598 -0.20811589 4.23906943 0.34086389 -7.67289495 -3.47183785 -0.00000263 -0.00001603 -0.00024667 -0.00102107 -0.00785146 -0.04559086 0.37089738 -1.66328425 -2.26466523 2.60830572 6.96770932 2.18366794 0.00000121 0.00000740 0.00011516 0.00048388 0.00415651 0.03695702 0.84264816 0.50388734 -0.44274548 -3.35953417 -4.96861667 -1.19679290 -0.00000035 -0.00000212 -0.00003276 -0.00013641 -0.00103295 -0.00754116 0.13003528 0.76108698 1.00242887 1.72062028 1.98293610 0.40217617 7 -4373.2005 -828.8719 -213.2883 -56.4308 -13.1550 -2.1943 -0.2030 * p-type ANO's, max 10 functions can be used. 23 10 25666029.3 5345819.80 1331478.11 372720.587 114299.539 37909.2382 13540.3180 5203.40804 2142.88429 937.224387 430.535350 205.643771 99.5221917 50.3082418 25.3747946 12.6508438 6.21733806 2.83860887 1.23080597 0.50947032 0.20378813 0.08151525 0.03260610 0.00005021 -0.00002661 0.00001391 -0.00000670 0.00000267 -0.00000134 0.00000308 -0.00000319 0.00000456 -0.00000963 0.00011172 -0.00005927 0.00003101 -0.00001493 0.00000596 -0.00000298 0.00000686 -0.00000710 0.00001022 -0.00002176 0.00031136 -0.00016546 0.00008659 -0.00004169 0.00001664 -0.00000832 0.00001920 -0.00001986 0.00002831 -0.00005942 0.00078988 -0.00042087 0.00022041 -0.00010622 0.00004238 -0.00002118 0.00004875 -0.00005048 0.00007306 -0.00015706 0.00207605 -0.00111112 0.00058252 -0.00028046 0.00011194 -0.00005600 0.00012945 -0.00013386 0.00018890 -0.00039019 0.00555268 -0.00298952 0.00156958 -0.00075750 0.00030220 -0.00015091 0.00034665 -0.00035928 0.00052738 -0.00115847 0.01520878 -0.00827444 0.00435621 -0.00209756 0.00083761 -0.00041944 0.00097230 -0.00100459 0.00139222 -0.00279182 0.04156503 -0.02295920 0.01213100 -0.00587087 0.00234239 -0.00116866 0.00267609 -0.00277755 0.00416167 -0.00941757 0.10745026 -0.06105809 0.03250807 -0.01567818 0.00626668 -0.00314203 0.00731196 -0.00754667 0.01021004 -0.01966854 0.23708604 -0.14017784 0.07538569 -0.03672302 0.01466051 -0.00730407 0.01664108 -0.01732067 0.02684476 -0.06357751 0.37559466 -0.23201688 0.12639753 -0.06104441 0.02445780 -0.01231378 0.02902559 -0.02982265 0.03693762 -0.05934824 0.32403994 -0.13758275 0.06166543 -0.02948303 0.01150863 -0.00552123 0.01102333 -0.01199614 0.03287683 -0.11922218 0.10014111 0.32393717 -0.27645166 0.15364009 -0.06260628 0.03091190 -0.06762546 0.07301844 -0.14905970 0.47027737 0.00241723 0.58293903 -0.51657322 0.27519081 -0.11370290 0.05855877 -0.14663059 0.14990394 -0.12237289 -0.03274778 0.00148229 0.22627951 0.13058431 -0.12111672 0.05779688 -0.03286226 0.10268885 -0.10798394 -0.02468745 0.51039118 -0.00092748 0.01301961 0.76790473 -0.70840301 0.32018830 -0.15891836 0.33816981 -0.38938665 1.00471886 -3.58499457 0.00043774 0.00118144 0.30481396 0.00130730 -0.02878193 0.00894745 0.02913788 0.06473161 -1.00683694 6.34338804 -0.00019890 -0.00064241 0.00846686 0.89474569 -0.62776852 0.37603922 -1.16260304 1.35595549 -0.84793764 -6.22019869 0.00010150 0.00023194 0.00226591 0.28258925 0.00587713 -0.10472227 1.06005374 -2.13627988 2.90906592 4.52670610 -0.00004984 -0.00011826 -0.00116114 -0.00476659 0.78779264 -0.57082507 0.67466731 1.19517728 -3.82953347 -2.89660520 0.00002501 0.00005997 0.00056945 0.00565731 0.34176766 0.04956173 -1.51108288 0.66243343 3.69547870 1.77473784 -0.00001170 -0.00002816 -0.00026548 -0.00257508 0.00764289 0.72393033 0.27239897 -1.97417102 -2.73278738 -0.97003018 0.00000368 0.00000883 0.00008440 0.00079589 0.00342782 0.35160094 0.62407946 1.43997238 1.18643460 0.34253626 5 -693.2178 -175.0149 -43.6616 -9.0612 -1.1008 * d-type ANO's, max 9 functions can be used. 17 9 14535.1745 6120.46614 2637.80466 1168.41635 529.953554 249.908662 121.935458 61.2379354 31.1046482 15.6603121 7.91276020 3.75960486 1.75716403 0.75002319 0.29283572 0.11713428 0.04685371 0.00034241 -0.00019286 0.00008627 -0.00002529 0.00004138 -0.00003644 0.00004204 -0.00006850 0.00029213 0.00087538 -0.00049398 0.00021734 -0.00006328 0.00010376 -0.00011382 0.00020388 -0.00018608 -0.00029918 0.00422146 -0.00239451 0.00107424 -0.00031517 0.00051546 -0.00044579 0.00048903 -0.00084673 0.00397841 0.01702872 -0.00972419 0.00431229 -0.00125871 0.00206291 -0.00212371 0.00344089 -0.00360059 0.00041980 0.06288001 -0.03640952 0.01636526 -0.00479910 0.00784989 -0.00707857 0.00874106 -0.01309074 0.04708118 0.17907253 -0.10556656 0.04720843 -0.01380167 0.02261841 -0.02292920 0.03620838 -0.03932672 0.02146361 0.34948016 -0.20427466 0.09223952 -0.02708287 0.04437279 -0.03928586 0.04595657 -0.07482874 0.31257968 0.38833101 -0.17930546 0.07214930 -0.02063436 0.03413390 -0.04181493 0.08430620 -0.06874750 -0.22519644 0.18752939 0.17395241 -0.11472804 0.03515748 -0.05813690 0.07407834 -0.16514178 0.12316374 0.52332606 0.02684213 0.52984119 -0.32418166 0.09996062 -0.16747546 0.12734705 -0.07551678 0.32737182 -2.81920148 0.00084175 0.37348519 -0.10496910 0.02355461 -0.04219678 0.13068704 -0.40640039 0.11199739 4.82057397 -0.00006288 0.06630490 0.48898333 -0.18613865 0.35505020 -0.58733721 1.55062148 -1.86073039 -4.40739687 0.00003425 -0.00140879 0.53844189 -0.19993372 0.35655392 -0.04238456 -1.50171725 2.96676382 2.78229205 -0.00002512 0.00089073 0.14158624 0.21113383 -0.88880251 1.14821219 0.14452824 -2.73752424 -1.42218017 0.00001038 -0.00042347 0.00040127 0.52111038 -0.24292616 -1.09449436 1.15558056 2.22174070 0.75855191 -0.00000597 0.00018733 0.00188973 0.40355376 0.61486451 -0.09266702 -1.68727668 -1.65381285 -0.42041182 0.00000170 -0.00006562 -0.00083524 0.09623171 0.29450414 0.82236629 1.11473865 0.78602981 0.16132173 4 -139.3745 -30.0071 -4.3849 -0.2178 * f-type ANO's, max 7 functions can be used. 13 7 937.224387 430.535350 205.643771 99.5221917 50.3082418 25.3747946 12.6508438 6.21733806 2.83860887 1.23080597 0.50947032 0.20378813 0.08151525 0.00100365 -0.00032147 0.00028993 -0.00029771 0.00025570 -0.00074256 0.00180981 0.00400975 -0.00126902 0.00120036 -0.00169309 0.00158415 -0.00048583 0.00021603 0.02173735 -0.00697992 0.00635188 -0.00695148 0.00608342 -0.01385119 0.03300835 0.07608104 -0.02430968 0.02273011 -0.02966932 0.02712738 -0.02215837 0.04078548 0.19677585 -0.06327479 0.05774165 -0.06461674 0.05697050 -0.11750147 0.27121253 0.35034961 -0.10572310 0.09753543 -0.12958041 0.11901499 -0.06989575 0.07655730 0.38073887 -0.09232360 0.07401908 -0.05848246 0.04288459 -0.22237945 0.46410099 0.21378569 0.07436281 -0.08868387 0.07793975 -0.08408931 0.61549225 -1.98904489 0.04239647 0.33891013 -0.36357451 0.64988234 -0.78690932 0.11121527 2.35807821 -0.00048830 0.44605938 -0.25684600 -0.29830632 1.27101882 -1.13802869 -1.74789425 0.00079988 0.31239523 0.41909003 -0.72939424 -0.57395400 1.63994673 1.14403248 -0.00031933 0.11759866 0.49465673 0.53216316 -0.53859862 -1.60565562 -0.73324053 0.00011894 0.00415996 0.21178220 0.40802591 0.87017482 0.96697510 0.34656045 2 -15.8927 -0.4372 * g-type ANO's, max 5 functions can be used. 5 5 3.75960486 1.75716403 0.75002319 0.29283572 0.11713428 0.12977946 -0.21613974 0.49287127 -0.85492083 1.10455164 0.31597323 -0.55749406 0.35962004 0.79607464 -1.65370251 0.57842368 0.10841838 -0.97679583 0.02584780 1.44219646 0.22882970 0.63906464 0.48001586 -0.79559472 -1.17506190 0.03679607 0.18738329 0.39709304 0.95527241 0.75137448 0 * h-type ANO's, max 3 functions can be used. 3 3 0.90002782 0.35140286 0.04685371 0.90993057 -0.70788155 0.06978021 0.16014963 1.13437239 -0.16088746 0.01682881 0.07411973 0.99916545 0 ******************************************************************************** /Pu.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h. B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark, Chem. Phys.Letters 409, 295-299 (2005). ************************************************************************ * Pu Plutonium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2 * * Basic primitive: Widmark ANO-R * * * * Contraction: State Field Method Weight * * Pu(7F,f6s2) 0.000 CASPT2 1/4 * * Pu(7K,f5ds2) 0.000 CASPT2 1/4 * * Pu+(8F,f6s) 0.000 CASPT2 1/4 * * Pu(6L,f4ds2) 0.010 CASPT2 1/4 * * * * Contraction range: 7s6p4d2f - 12s10p9d7f5g3h * * Basis set convergence: * * Contraction CASPT2 Pu(7F,f6s2) Pu(7K,f5ds2) IP(eV) * * MB:7s6p4d2f -29539.33692244 0.565 5.476 * * DZP:8s7p5d3f1g -29539.71084322 1.335 6.062 * * TZP:9s8p6d4f2g1h -29539.80266205 1.464 5.765 * * QZP:10s9p7d5f3g2h -29539.82467815 1.390 5.782 * * large:12s10p9d7f5g3h -29539.83454117 1.378 5.797 * * primitive -29539.83503264 1.378 5.797 * * expt (J-averaged) 1.057 5.940 * ************************************************************************ Options OrbitalEnergies EndOptions 94.00 5 * s-type ANO's, max 12 functions can be used. 26 12 54251644.2 13946738.0 4475086.73 1553698.38 574436.743 221248.993 88241.3091 36037.0726 14943.6392 6293.25614 2710.71852 1199.69701 543.735913 256.284068 125.026540 62.7882925 31.8857192 16.0667788 8.13273315 3.87472320 1.80868070 0.76584998 0.29740203 0.11896081 0.04758432 0.01903373 0.00249294 -0.00104488 0.00051143 -0.00026669 0.00013346 -0.00005862 0.00001848 -0.00004516 0.00006327 -0.00008505 0.00010076 -0.00023239 0.00235140 -0.00098842 0.00048403 -0.00025245 0.00012634 -0.00005549 0.00001749 -0.00004276 0.00005995 -0.00008066 0.00009531 -0.00021804 0.00653693 -0.00275085 0.00134740 -0.00070274 0.00035170 -0.00015448 0.00004869 -0.00011897 0.00016667 -0.00022387 0.00026565 -0.00061555 0.00964595 -0.00408162 0.00200109 -0.00104402 0.00052250 -0.00022949 0.00007233 -0.00017689 0.00024808 -0.00033412 0.00039399 -0.00089566 0.01907604 -0.00812043 0.00398560 -0.00207968 0.00104099 -0.00045729 0.00014412 -0.00035202 0.00049281 -0.00066091 0.00078723 -0.00184482 0.03150027 -0.01357709 0.00667780 -0.00348709 0.00174550 -0.00076663 0.00024163 -0.00059136 0.00083027 -0.00112108 0.00131433 -0.00293445 0.05650682 -0.02477954 0.01222662 -0.00638752 0.00319870 -0.00140547 0.00044293 -0.00108062 0.00151028 -0.00201739 0.00242609 -0.00584677 0.09609109 -0.04344512 0.02154924 -0.01127942 0.00564882 -0.00248086 0.00078203 -0.00191733 0.00269890 -0.00366617 0.00423970 -0.00905370 0.16472266 -0.07805836 0.03906669 -0.02047705 0.01026592 -0.00451307 0.00142215 -0.00346078 0.00481859 -0.00637950 0.00783786 -0.02003476 0.25481578 -0.13094872 0.06651635 -0.03504993 0.01757925 -0.00772019 0.00243426 -0.00599501 0.00849306 -0.01170462 0.01308886 -0.02476955 0.31761116 -0.18173802 0.09441320 -0.04990052 0.02509460 -0.01105038 0.00348089 -0.00838832 0.01151021 -0.01471288 0.01961329 -0.06047090 0.23268679 -0.11630419 0.05683691 -0.02981435 0.01485819 -0.00647867 0.00204841 -0.00534712 0.00818643 -0.01314229 0.00949785 0.02059673 0.05868708 0.24362767 -0.19745038 0.11772265 -0.06086874 0.02683852 -0.00848849 0.02176959 -0.03256682 0.05014633 -0.04294944 -0.01427971 0.00040681 0.58611657 -0.59242107 0.37227366 -0.19689085 0.08798137 -0.02773541 0.06543303 -0.08680951 0.10179484 -0.16858767 0.72411625 0.00078369 0.30135670 -0.27638631 0.18646367 -0.09935204 0.04350871 -0.01387960 0.04091411 -0.07136719 0.13881894 -0.04709232 -0.71688743 -0.00050984 0.02247790 0.77319659 -0.87528722 0.54026292 -0.24787974 0.07906794 -0.21317116 0.33784373 -0.57700863 0.44183799 0.60562270 0.00028371 0.00195841 0.58522617 -0.81793898 0.55804184 -0.27082025 0.08580637 -0.17884992 0.18580074 -0.04360807 0.63006181 -5.29737268 -0.00016713 -0.00118006 0.04358614 0.89759732 -0.91800234 0.49208936 -0.15817521 0.34671743 -0.39875536 0.28577711 -1.73371242 14.48186557 0.00009959 0.00050312 0.00803096 0.75604534 -1.13490552 0.66289203 -0.22193071 0.68921453 -1.23409432 2.41518618 -0.70020544 -19.40986429 -0.00005157 -0.00024315 -0.00413091 0.03181824 1.06396183 -0.90451901 0.32117221 -1.20360454 2.49916632 -6.11234302 5.75530280 16.83755787 0.00002485 0.00012640 0.00192280 0.00827614 0.72715003 -0.87048767 0.32189867 -0.43793621 -0.50872660 6.31019519 -8.75554296 -11.03067632 -0.00001116 -0.00005516 -0.00089581 -0.00369577 -0.00432805 0.96490379 -0.44502810 1.88778147 -2.78845238 -2.98600919 8.57458885 5.97221631 0.00000548 0.00002673 0.00044694 0.00179336 0.01431025 0.65220109 -0.55146445 -0.48383002 3.80109805 -0.88472036 -7.73740670 -3.40091182 -0.00000295 -0.00001436 -0.00024081 -0.00099711 -0.00752537 -0.04141520 0.27288504 -1.40924878 -1.83142348 3.62280626 6.67681151 2.10301145 0.00000137 0.00000659 0.00011341 0.00047579 0.00400267 0.04745318 0.84553192 0.34930435 -0.86735339 -3.92780701 -4.49229445 -1.11344409 -0.00000039 -0.00000192 -0.00003192 -0.00013268 -0.00097007 -0.00440201 0.18245048 0.76857229 1.22410903 1.87096952 1.70084867 0.35961642 7 -4488.4203 -854.1517 -220.5188 -58.6860 -13.7593 -2.2748 -0.2055 * p-type ANO's, max 10 functions can be used. 23 10 26053465.8 5488687.63 1377376.70 387581.700 119257.397 39624.1764 14156.7751 5434.86001 2234.38931 975.552922 447.538825 213.646398 103.489554 52.4220770 26.5045933 13.2414502 6.51981068 2.95384481 1.27341595 0.52571298 0.21028519 0.08411407 0.03364563 0.00005251 -0.00002788 0.00001463 -0.00000708 0.00000279 -0.00000138 0.00000340 -0.00000337 0.00000484 -0.00001018 0.00011499 -0.00006113 0.00003208 -0.00001553 0.00000613 -0.00000302 0.00000744 -0.00000740 0.00001068 -0.00002264 0.00031926 -0.00017001 0.00008925 -0.00004320 0.00001705 -0.00000841 0.00002074 -0.00002059 0.00002945 -0.00006161 0.00080345 -0.00042897 0.00022536 -0.00010920 0.00004308 -0.00002124 0.00005226 -0.00005200 0.00007553 -0.00016142 0.00209793 -0.00112513 0.00059174 -0.00028642 0.00011302 -0.00005580 0.00013781 -0.00013658 0.00019348 -0.00039902 0.00557067 -0.00300531 0.00158287 -0.00076811 0.00030301 -0.00014926 0.00036659 -0.00036562 0.00053851 -0.00117331 0.01516097 -0.00826522 0.00436518 -0.00211297 0.00083415 -0.00041224 0.00102088 -0.00100898 0.00140372 -0.00281919 0.04122835 -0.02281570 0.01209316 -0.00588526 0.00232208 -0.00114257 0.00279828 -0.00280105 0.00421037 -0.00942326 0.10630969 -0.06050789 0.03231526 -0.01566569 0.00618980 -0.00306357 0.00761389 -0.00749848 0.01017987 -0.01971391 0.23479423 -0.13896132 0.07495323 -0.03672224 0.01449947 -0.00712191 0.01736234 -0.01749399 0.02719096 -0.06342165 0.37401841 -0.23126007 0.12636289 -0.06132171 0.02427899 -0.01207563 0.03036539 -0.02951959 0.03662073 -0.06018959 0.32659545 -0.14142712 0.06432538 -0.03108522 0.01205014 -0.00567641 0.01235590 -0.01404071 0.03611429 -0.12135390 0.10335081 0.31411357 -0.26974106 0.15131832 -0.06107053 0.02961348 -0.06953991 0.07535064 -0.15342679 0.46599808 0.00283068 0.58329938 -0.51920510 0.27785946 -0.11332534 0.05786249 -0.15407488 0.14424258 -0.11359106 -0.01899640 0.00152398 0.23467235 0.11053400 -0.10707164 0.05076615 -0.02947232 0.09931449 -0.08544105 -0.06031518 0.51409519 -0.00094790 0.01421998 0.76929242 -0.71846641 0.32234650 -0.15624099 0.35909306 -0.43186285 1.07400479 -3.59098064 0.00044254 0.00125059 0.31616926 -0.00724991 -0.02685694 0.00447973 0.03563052 0.12526773 -1.09663305 6.26032746 -0.00019825 -0.00065839 0.00898156 0.90231025 -0.62167485 0.37098565 -1.22178254 1.28587584 -0.72103681 -6.09340517 0.00010118 0.00025907 0.00224984 0.27893846 0.01000959 -0.10770755 1.13584258 -2.12792923 2.76577109 4.47510011 -0.00004985 -0.00013089 -0.00119290 -0.00420668 0.76945815 -0.54084565 0.64424156 1.30124832 -3.73896598 -2.91201269 0.00002535 0.00006648 0.00059681 0.00557816 0.35435053 0.01785314 -1.52433262 0.52656027 3.67939510 1.80896366 -0.00001184 -0.00003141 -0.00027880 -0.00247204 0.01073119 0.69719157 0.31522545 -1.91037137 -2.76751825 -0.99292568 0.00000373 0.00000984 0.00008886 0.00076614 0.00374004 0.39285366 0.56626491 1.42532503 1.21651001 0.35027175 5 -711.8592 -180.4896 -45.3340 -9.4530 -1.1220 * d-type ANO's, max 9 functions can be used. 17 9 14943.6392 6293.25614 2710.71852 1199.69701 543.735913 256.284068 125.026540 62.7882925 31.8857192 16.0667788 8.13273315 3.87472320 1.80868070 0.76584998 0.29740203 0.11896081 0.04758432 0.00034733 -0.00019670 0.00008839 -0.00002801 0.00004253 -0.00004105 0.00004427 -0.00007122 0.00029214 0.00088222 -0.00050043 0.00022116 -0.00006961 0.00010726 -0.00014075 0.00020150 -0.00015242 -0.00028376 0.00424777 -0.00242282 0.00109194 -0.00034623 0.00052510 -0.00049313 0.00051414 -0.00088754 0.00395520 0.01709053 -0.00981162 0.00437069 -0.00137916 0.00211579 -0.00254973 0.00342545 -0.00316322 0.00059082 0.06304124 -0.03670615 0.01657582 -0.00525368 0.00798551 -0.00797901 0.00899248 -0.01315395 0.04693903 0.17940614 -0.10632646 0.04776644 -0.01509645 0.02313787 -0.02731400 0.03611712 -0.03506659 0.02263496 0.34991770 -0.20562350 0.09328472 -0.02960725 0.04502713 -0.04368894 0.04754558 -0.07653841 0.31009942 0.38826691 -0.17947282 0.07228543 -0.02235643 0.03497790 -0.05294665 0.08191499 -0.05029845 -0.22168543 0.18690613 0.17717557 -0.11766398 0.03901652 -0.06110937 0.09812479 -0.16331476 0.08667269 0.50600777 0.02644473 0.53289017 -0.32900220 0.10983630 -0.16920131 0.12702859 -0.09236319 0.38037689 -2.79329677 0.00084591 0.36968470 -0.09799202 0.02296622 -0.04423844 0.19421836 -0.37871385 -0.03268399 4.82371694 -0.00009659 0.06342264 0.49942051 -0.20801823 0.37936241 -0.82289073 1.61694633 -1.58046420 -4.43275005 0.00003789 -0.00183006 0.53181318 -0.21125477 0.33053562 0.24613598 -1.80782934 2.67474299 2.79699700 -0.00003095 0.00066393 0.13699443 0.26789836 -0.93157433 1.05965025 0.67144317 -2.58908909 -1.43686590 0.00001226 -0.00037767 0.00047702 0.52755077 -0.15682740 -1.33884833 0.63285382 2.25941876 0.78477885 -0.00000670 0.00017096 0.00226222 0.35099908 0.64302719 0.29093549 -1.45269443 -1.82801030 -0.44806924 0.00000205 -0.00005814 -0.00080259 0.10995684 0.24616825 0.59225414 1.14975138 0.93714991 0.17673949 4 -143.7524 -31.2499 -4.6176 -0.2247 * f-type ANO's, max 7 functions can be used. 13 7 975.552922 447.538825 213.646398 103.489554 52.4220770 26.5045933 13.2414502 6.51981068 2.95384481 1.27341595 0.52571298 0.21028519 0.08411407 0.00098630 -0.00032327 0.00031174 -0.00031687 0.00031770 -0.00082712 0.00173097 -0.00101852 0.00395391 -0.00127220 0.00127842 -0.00170770 0.00148757 -0.00038833 0.00092679 0.02330933 0.02144404 -0.00703978 0.00684354 -0.00733922 0.00714246 -0.01537388 0.03243714 0.00414378 0.07517896 -0.02446783 0.02435130 -0.03038835 0.02721521 -0.02273636 0.04966878 0.31254498 0.19477800 -0.06403178 0.06241178 -0.06817982 0.06581683 -0.13063687 0.27199887 0.09542907 0.34930917 -0.10736653 0.10496923 -0.13202341 0.11540390 -0.06393799 0.10209887 1.02637746 0.38214148 -0.09515665 0.07996383 -0.06244423 0.06107815 -0.23497860 0.35434799 -2.72191866 0.21513776 0.07824573 -0.10370734 0.10370256 -0.15303217 0.70076641 -1.83191065 2.64754223 0.04203903 0.35025383 -0.39608983 0.65027309 -0.69986781 -0.07298899 2.27680972 -1.59872212 -0.00082314 0.44479037 -0.21945688 -0.39461221 1.27952189 -0.94966410 -1.76952594 0.83538894 0.00092234 0.30322031 0.44457029 -0.65896233 -0.70600556 1.53776542 1.20834905 -0.43259931 -0.00037458 0.11469965 0.48217774 0.58530794 -0.40483158 -1.59267115 -0.79930440 0.22120878 0.00013777 0.00722375 0.17647463 0.36632456 0.83617326 1.00293789 0.38772565 -0.08712604 2 -16.8053 -0.4797 * g-type ANO's, max 5 functions can be used. 5 5 3.87472320 1.80868070 0.76584998 0.29740203 0.11896081 0.16072694 -0.29446996 0.52339278 -0.87866538 1.04064838 0.35222555 -0.54384067 0.19954664 0.89784187 -1.60170748 0.55159242 0.25294819 -0.92258772 -0.09398920 1.43869645 0.20214081 0.58569922 0.56371391 -0.71318415 -1.20941211 0.02965220 0.14386149 0.38773446 0.93244402 0.79133255 0 * h-type ANO's, max 3 functions can be used. 3 3 0.91901997 0.35688243 0.14275297 0.94318589 -0.65865802 0.28060996 0.08572380 1.06997837 -0.86510514 0.07194679 0.10879984 1.19424449 0 ******************************************************************************** /Am.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h. B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark, Chem. Phys.Letters 409, 295-299 (2005). ************************************************************************ * Am Americium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2 * * Basic primitive: Widmark ANO-R * * * * Contraction: State Field Method Weight * * Am(8S,f7s2) 0.000 CASPT2 1/4 * * Am(8H,f6ds2) 0.000 CASPT2 1/4 * * Am+(9S,f7s) 0.000 CASPT2 1/4 * * Am(8S,f7s2) 0.010 CASPT2 1/4 * * * * Contraction range: 7s6p4d2f - 12s10p9d7f5g3h * * Basis set convergence: * * Contraction CASPT2 (8S,f7s2) 8H,f6ds2 IP(eV) * * MB:7s6p4d2f -30357.44652645 2.938 5.544 * * DZP:8s7p5d3f1g -30357.85945970 3.192 5.933 * * TZP:9s8p6d4f2g1h -30357.96387714 3.139 5.704 * * QZP:10s9p7d5f3g2h -30357.98867479 3.078 5.753 * * large:12s10p9d7f5g3h -30357.99980448 3.066 5.775 * * primitive -30358.00041182 3.066 5.776 * * expt (J-averaged) ????? 5.974 * ************************************************************************ Options OrbitalEnergies EndOptions 95.00 5 * s-type ANO's, max 12 functions can be used. 26 12 54636061.1 14085902.6 4538104.28 1582377.12 587509.972 227074.802 90807.4450 37144.8315 15410.6785 6487.32993 2791.72204 1234.15385 558.743086 263.160227 128.332857 64.4347958 32.7123684 16.4949172 8.36279592 3.99386648 1.86155029 0.78198412 0.30181658 0.12072663 0.04829065 0.01931626 0.00263526 -0.00111081 0.00054436 -0.00028450 0.00014317 -0.00006272 0.00001925 -0.00004280 0.00007084 -0.00009093 0.00010693 -0.00024460 0.00244514 -0.00103372 0.00050683 -0.00026493 0.00013332 -0.00005841 0.00001793 -0.00003987 0.00006602 -0.00008482 0.00009949 -0.00022582 0.00682430 -0.00288812 0.00141636 -0.00074035 0.00037260 -0.00016324 0.00005010 -0.00011136 0.00018428 -0.00023644 0.00027844 -0.00063980 0.00992766 -0.00422490 0.00207388 -0.00108441 0.00054575 -0.00023909 0.00007338 -0.00016324 0.00027042 -0.00034768 0.00040698 -0.00091819 0.01961593 -0.00839764 0.00412672 -0.00215812 0.00108631 -0.00047598 0.00014607 -0.00032456 0.00053675 -0.00068782 0.00081294 -0.00188823 0.03210029 -0.01391411 0.00685198 -0.00358604 0.00180504 -0.00079074 0.00024270 -0.00054029 0.00089595 -0.00115428 0.00134369 -0.00297979 0.05737959 -0.02530179 0.01249965 -0.00654477 0.00329592 -0.00144444 0.00044327 -0.00098378 0.00162444 -0.00207516 0.00247509 -0.00590432 0.09695991 -0.04407191 0.02188646 -0.01148149 0.00578191 -0.00253284 0.00077747 -0.00173385 0.00288212 -0.00373083 0.00428660 -0.00911179 0.16549204 -0.07880267 0.03948506 -0.02074246 0.01045813 -0.00458564 0.00140712 -0.00311502 0.00512555 -0.00650248 0.00791513 -0.01997297 0.25469412 -0.13134920 0.06678286 -0.03526713 0.01778478 -0.00779078 0.00239207 -0.00535832 0.00896074 -0.01173440 0.01305149 -0.02470468 0.31649824 -0.18106525 0.09408502 -0.04982576 0.02520315 -0.01106873 0.00339521 -0.00744292 0.01207913 -0.01490572 0.01961849 -0.05934242 0.23179332 -0.11367792 0.05505832 -0.02886229 0.01442976 -0.00627514 0.00193215 -0.00459648 0.00829241 -0.01234296 0.00868970 0.02047478 0.05879529 0.24666158 -0.20057180 0.11994287 -0.06233964 0.02743086 -0.00844786 0.01968274 -0.03462437 0.04960630 -0.04252610 -0.01062688 0.00036803 0.58517133 -0.59281723 0.37366806 -0.19900338 0.08869943 -0.02722829 0.05842593 -0.09189822 0.10643335 -0.17138853 0.71196168 0.00083716 0.29840117 -0.26848096 0.18050194 -0.09613698 0.04199045 -0.01304752 0.03522327 -0.07225890 0.12740138 -0.03669183 -0.70176139 -0.00055479 0.02202305 0.77755227 -0.88585592 0.55022313 -0.25218706 0.07832476 -0.19167510 0.35669610 -0.56288082 0.42949733 0.55833781 0.00031851 0.00187406 0.57923168 -0.80778922 0.55767633 -0.27023934 0.08336299 -0.15735245 0.19561268 -0.08551019 0.66064085 -5.19162111 -0.00019126 -0.00112410 0.04182496 0.91269339 -0.95182572 0.51043706 -0.15979125 0.31734003 -0.44100239 0.40722724 -1.84589130 14.40253376 0.00011420 0.00046981 0.00802128 0.74488968 -1.12045561 0.65544344 -0.21355766 0.60452263 -1.26796850 2.23336836 -0.49520609 -19.43788999 -0.00005901 -0.00022236 -0.00411592 0.02958887 1.09662687 -0.94203546 0.32507994 -1.08187106 2.62035637 -5.92441164 5.50446819 16.86663483 0.00002815 0.00011461 0.00187860 0.00818510 0.70442688 -0.82502940 0.29506858 -0.34383723 -0.59378142 6.13975751 -8.50150032 -10.97424450 -0.00001252 -0.00004933 -0.00086468 -0.00356772 -0.00523267 0.97360913 -0.43273068 1.58044902 -2.72491553 -2.85110436 8.40470179 5.91721848 0.00000617 0.00002379 0.00043447 0.00173625 0.01340942 0.63136362 -0.52687269 -0.25784152 3.54822468 -1.02807215 -7.70213397 -3.39744882 -0.00000335 -0.00001294 -0.00023574 -0.00097122 -0.00715905 -0.04273712 0.25399852 -1.31146709 -1.38042732 3.75605517 6.68013073 2.11116362 0.00000156 0.00000597 0.00011166 0.00046704 0.00392706 0.04829490 0.82602070 -0.00462192 -1.13771215 -3.92623455 -4.43560173 -1.10885500 -0.00000045 -0.00000173 -0.00003131 -0.00012907 -0.00089062 -0.00367966 0.21007026 0.99814358 1.23281454 1.80425019 1.64120862 0.35282148 7 -4605.9793 -880.0538 -227.9211 -60.9873 -14.3677 -2.3539 -0.2081 * p-type ANO's, max 10 functions can be used. 23 10 26806371.6 5698707.40 1438105.93 406132.902 125223.597 41633.9860 14863.5802 5694.56810 2334.35550 1016.00719 464.799207 221.455150 107.190604 54.3317877 27.4967256 13.7423456 6.77544877 3.05378793 1.30783824 0.53433272 0.21373309 0.08549324 0.03419729 0.00005441 -0.00002895 0.00001523 -0.00000742 0.00000290 -0.00000146 0.00000318 -0.00000377 0.00000511 -0.00001053 0.00011757 -0.00006262 0.00003296 -0.00001607 0.00000628 -0.00000316 0.00000688 -0.00000815 0.00001112 -0.00002310 0.00032536 -0.00017360 0.00009141 -0.00004454 0.00001741 -0.00000877 0.00001910 -0.00002262 0.00003056 -0.00006266 0.00081299 -0.00043492 0.00022915 -0.00011177 0.00004368 -0.00002199 0.00004779 -0.00005672 0.00007781 -0.00016300 0.00211002 -0.00113388 0.00059809 -0.00029141 0.00011390 -0.00005743 0.00012523 -0.00014814 0.00019820 -0.00040069 0.00556576 -0.00300854 0.00158917 -0.00077632 0.00030335 -0.00015262 0.00033107 -0.00039368 0.00054770 -0.00116951 0.01506168 -0.00822716 0.00435787 -0.00212333 0.00083027 -0.00041906 0.00091610 -0.00108125 0.00142047 -0.00279629 0.04079849 -0.02261746 0.01202229 -0.00589021 0.00230208 -0.00115694 0.00250298 -0.00298544 0.00424015 -0.00930183 0.10511011 -0.05991623 0.03209165 -0.01565876 0.00612816 -0.00309764 0.00679457 -0.00799600 0.01024643 -0.01944027 0.23279388 -0.13790457 0.07458040 -0.03678866 0.01438905 -0.00721881 0.01555053 -0.01864999 0.02740593 -0.06267266 0.37317684 -0.23095106 0.12655289 -0.06180395 0.02423577 -0.01231030 0.02730169 -0.03178883 0.03719500 -0.05990860 0.32921227 -0.14462788 0.06645930 -0.03242264 0.01246510 -0.00600813 0.01169070 -0.01544715 0.03742766 -0.12294338 0.10588709 0.30783965 -0.26578934 0.15052947 -0.06022746 0.02982715 -0.06201593 0.07925260 -0.15429112 0.46158525 0.00308741 0.58378088 -0.52176072 0.28099102 -0.11354190 0.05918479 -0.13853939 0.15655615 -0.11565775 -0.01951587 0.00157085 0.23980025 0.10032320 -0.10039071 0.04755168 -0.02841348 0.08449459 -0.08923759 -0.06927994 0.53808082 -0.00097164 0.01489194 0.77146037 -0.73021917 0.32545129 -0.16148670 0.33060961 -0.46094981 1.09804895 -3.61492227 0.00045142 0.00127527 0.32021863 -0.00335302 -0.03037825 0.00798478 0.01460332 0.13192423 -1.11009269 6.21208369 -0.00019973 -0.00069461 0.00944355 0.90944443 -0.62134712 0.37408377 -1.04896360 1.31436633 -0.72123990 -5.98082870 0.00010079 0.00026007 0.00218284 0.27066479 0.02820046 -0.11269420 0.93683487 -2.05167749 2.76123861 4.36895758 -0.00004920 -0.00013855 -0.00109645 -0.00460097 0.76369365 -0.56559404 0.66489169 1.00015308 -3.74766180 -2.85093016 0.00002590 0.00006812 0.00059662 0.00531565 0.34799414 0.07391962 -1.31576083 0.89775405 3.66914502 1.78328993 -0.00001201 -0.00003305 -0.00027106 -0.00241077 0.01198594 0.65544940 -0.01850367 -2.06895716 -2.67877326 -0.97115354 0.00000380 0.00001037 0.00008688 0.00073764 0.00333710 0.40585163 0.78968188 1.39120591 1.12570658 0.33646578 5 -730.7959 -186.0650 -47.0516 -9.8792 -1.1700 * d-type ANO's, max 9 functions can be used. 17 9 15410.6785 6487.32993 2791.72204 1234.15385 558.743086 263.160227 128.332857 64.4347958 32.7123684 16.4949172 8.36279592 3.99386648 1.86155029 0.78198412 0.30181658 0.12072663 0.04829065 0.00035048 -0.00019936 0.00009053 -0.00003088 0.00004228 -0.00004377 0.00004757 -0.00007362 0.00029049 0.00088580 -0.00050458 0.00022540 -0.00007650 0.00010777 -0.00015371 0.00019773 -0.00013146 -0.00025817 0.00425695 -0.00243880 0.00111091 -0.00037910 0.00051784 -0.00052029 0.00055433 -0.00092091 0.00390975 0.01709647 -0.00985702 0.00443815 -0.00150932 0.00210804 -0.00275564 0.00341001 -0.00289817 0.00087572 0.06304308 -0.03686955 0.01682927 -0.00574239 0.00788053 -0.00845872 0.00943213 -0.01330287 0.04668395 0.17943988 -0.10679744 0.04849596 -0.01651727 0.02302576 -0.02947276 0.03613802 -0.03254846 0.02497858 0.35013142 -0.20663496 0.09475549 -0.03237630 0.04439465 -0.04613626 0.05047690 -0.07838792 0.30716589 0.38844519 -0.17982434 0.07303287 -0.02437254 0.03513906 -0.05803916 0.07854484 -0.03811903 -0.21447174 0.18668774 0.17942185 -0.12070673 0.04332191 -0.06265368 0.11000266 -0.15836534 0.06371770 0.47803006 0.02616784 0.53503645 -0.33498883 0.12061887 -0.16573277 0.12941884 -0.11888942 0.41985440 -2.75191467 0.00085158 0.36624437 -0.09242009 0.02284376 -0.04682724 0.21923051 -0.33396288 -0.14314546 4.81020468 -0.00012320 0.06193563 0.50946211 -0.23383572 0.39846059 -0.94216029 1.62085249 -1.37139217 -4.44430080 0.00004444 -0.00115237 0.52623401 -0.22113272 0.28355639 0.42320303 -1.94087337 2.45095779 2.80248651 -0.00003481 0.00073788 0.13154673 0.33141871 -0.93147100 0.94876214 0.93310311 -2.45718981 -1.44420902 0.00001384 -0.00034171 -0.00007324 0.53117183 -0.08191837 -1.38700075 0.34435721 2.25247154 0.80339901 -0.00000735 0.00015959 0.00241656 0.30664192 0.65291293 0.43921531 -1.28160631 -1.91393813 -0.46798918 0.00000237 -0.00005392 -0.00081724 0.09989968 0.23425357 0.49449109 1.12498927 1.02016118 0.18725230 4 -148.1875 -32.5181 -4.8416 -0.2231 * f-type ANO's, max 7 functions can be used. 13 7 1016.00719 464.799207 221.455150 107.190604 54.3317877 27.4967256 13.7423456 6.77544877 3.05378793 1.30783824 0.53433272 0.21373309 0.08549324 0.00096763 -0.00032586 0.00032712 -0.00032798 0.00037837 -0.00090243 0.00160345 0.00391240 -0.00128704 0.00134709 -0.00171733 0.00139053 -0.00030916 0.00147589 0.02126879 -0.00716890 0.00725731 -0.00762747 0.00823774 -0.01683165 0.03093733 0.07488519 -0.02495489 0.02587271 -0.03106189 0.02745334 -0.02356348 0.05542237 0.19418841 -0.06554076 0.06653124 -0.07107873 0.07520159 -0.14368652 0.26439338 0.35009996 -0.11011137 0.11173050 -0.13409627 0.11182666 -0.05917853 0.12325345 0.38329608 -0.09770219 0.08355131 -0.06297421 0.07751221 -0.24761401 0.26350166 0.21377351 0.08491593 -0.11956055 0.12667193 -0.22477715 0.79493817 -1.69039062 0.04072732 0.36449092 -0.42466308 0.64814541 -0.59947751 -0.27717922 2.19572916 -0.00110190 0.44750065 -0.17450909 -0.50148800 1.26333837 -0.72060974 -1.77779136 0.00094692 0.29199932 0.49114002 -0.55744688 -0.82568589 1.39415251 1.27348597 -0.00041642 0.10226656 0.44868331 0.62726454 -0.25716226 -1.56226981 -0.88344986 0.00014675 0.00447650 0.14403996 0.32945881 0.79312536 1.03134373 0.44043185 2 -17.7242 -0.5394 * g-type ANO's, max 5 functions can be used. 5 5 3.99386648 1.86155029 0.78198412 0.30181658 0.12072663 0.18558877 -0.35498628 0.55837674 -0.90169796 0.96930220 0.37879353 -0.51943920 0.05206854 0.99934305 -1.52976097 0.53197767 0.36579163 -0.85290971 -0.23529087 1.41970152 0.17658106 0.53665870 0.64269048 -0.59981667 -1.24383609 0.02347891 0.10315155 0.35492499 0.90473122 0.84138523 0 * h-type ANO's, max 3 functions can be used. 3 3 0.93838094 0.36217989 0.14487195 0.96593569 -0.62912095 0.25304722 0.04747704 1.09861092 -0.82411299 0.07053860 0.06962802 1.19664515 0 ******************************************************************************** /Cm.ano-rcc.Roos.26s23p17d13f5g3h.12s10p9d7f5g3h. B.O. Roos, R. Lindh, P.-A. Malmqvist, V. Veryazov, and P.-O. Widmark, Chem. Phys.Letters 409, 295-299 (2005). ************************************************************************ * Cm Curium atom * * based on CASSCF/CASPT2 using the Douglas-Kroll Hamiltonian. * * Active space 5f, 6d, 7s, 7p. 6s, 6p correlated in CASPT2 * * Basic primitive: Widmark ANO-R * * * * Contraction: State Field Method Weight * * Cm(9D,f7ds2) 0.000 CASPT2 1/4 * * Cm(7F,f8s2) 0.000 CASPT2 1/4 * * Cm+(8S,f7s2) 0.000 CASPT2 1/4 * * Cm(9D,f7ds2) 0.010 CASPT2 1/4 * * * * Contraction range: 7s6p4d2f - 12s10p9d7f5g3h * * Basis set convergence: * * Contraction CASPT2 (9D,f7ds2) 7F,f8s2 IP(eV) * * MB:7s6p4d2f -31191.29204276 2.865 5.216 * * DZP:8s7p5d3f1g -31191.74744577 0.364 5.912 * * TZP:9s8p6d4f2g1h -31191.86253115 0.222 5.737 * * QZP:10s9p7d5f3g2h -31191.88973600 0.258 5.811 * * large:12s10p9d7f5g3h -31191.90203384 0.252 5.832 * * primitive -31191.90297524 0.252 5.832 * * expt (J-averaged) 0.389 5.775 * ************************************************************************ Options OrbitalEnergies EndOptions 96.00 5 * s-type ANO's, max 12 functions can be used. 26 12 54381865.0 14069234.3 4555919.98 1597609.22 596587.920 231730.333 93036.6313 38153.5612 15845.7525 6669.64642 2867.96028 1266.56393 572.884266 269.651590 131.459596 65.9931394 33.4908148 16.9004305 8.58168841 4.10837543 1.91165809 0.79630721 0.30523995 0.12209598 0.04883839 0.01953536 0.00280635 -0.00118972 0.00058372 -0.00030575 0.00015473 -0.00006795 0.00002317 -0.00003869 0.00008459 -0.00011570 0.00009845 -0.00025788 0.00255453 -0.00108625 0.00053323 -0.00027935 0.00014137 -0.00006208 0.00002117 -0.00003536 0.00007735 -0.00010584 0.00008967 -0.00023368 0.00716700 -0.00305065 0.00149787 -0.00078471 0.00039714 -0.00017441 0.00005946 -0.00009929 0.00021701 -0.00029677 0.00025318 -0.00066511 0.01024797 -0.00438671 0.00215593 -0.00112983 0.00057180 -0.00025110 0.00008561 -0.00014304 0.00031309 -0.00042853 0.00036179 -0.00093907 0.02023966 -0.00871480 0.00428778 -0.00224735 0.00113760 -0.00049964 0.00017033 -0.00028433 0.00062094 -0.00084875 0.00072858 -0.00192763 0.03276662 -0.01428542 0.00704342 -0.00369449 0.00187004 -0.00082119 0.00027997 -0.00046808 0.00102593 -0.00140544 0.00117522 -0.00301614 0.05836615 -0.02588320 0.01280252 -0.00671835 0.00340248 -0.00149467 0.00050954 -0.00084981 0.00185197 -0.00252836 0.00220402 -0.00593352 0.09795646 -0.04477012 0.02225985 -0.01170356 0.00592658 -0.00260255 0.00088736 -0.00148560 0.00326658 -0.00448419 0.00366534 -0.00914881 0.16648311 -0.07967408 0.03996831 -0.02104313 0.01067029 -0.00468954 0.00159865 -0.00266095 0.00577163 -0.00785914 0.00708531 -0.01977836 0.25479225 -0.13189697 0.06712515 -0.03552599 0.01801366 -0.00791085 0.00269776 -0.00453237 0.01004691 -0.01386060 0.01068860 -0.02467382 0.31537000 -0.18040450 0.09376028 -0.04975084 0.02531238 -0.01114084 0.00379723 -0.00627155 0.01334903 -0.01798606 0.01837439 -0.05751953 0.23037309 -0.11040555 0.05286917 -0.02767982 0.01387782 -0.00605251 0.00206724 -0.00365235 0.00901538 -0.01311690 0.00260370 0.01940678 0.05853008 0.25103776 -0.20480333 0.12285340 -0.06419178 0.02834146 -0.00968623 0.01677955 -0.03975692 0.05717393 -0.02520346 -0.00307178 0.00032203 0.58422157 -0.59365532 0.37540830 -0.20133631 0.08992798 -0.03068925 0.04986301 -0.10165624 0.13512433 -0.18226878 0.68864194 0.00087707 0.29422818 -0.25788807 0.17251425 -0.09173787 0.04023446 -0.01382849 0.02723488 -0.08067940 0.12752053 0.05895848 -0.66757042 -0.00058956 0.02136010 0.78353574 -0.89926394 0.56226964 -0.25899186 0.08918630 -0.16083239 0.41064116 -0.63776476 0.18531810 0.45280021 0.00034634 0.00176190 0.57112703 -0.79339040 0.55426870 -0.26918034 0.09253852 -0.13592557 0.19659130 -0.18941288 0.98966444 -4.93009641 -0.00021089 -0.00104790 0.03957117 0.93093256 -0.99026169 0.53345076 -0.18615918 0.28659309 -0.48794911 0.77334210 -2.60011427 14.08833356 0.00012612 0.00042378 0.00799493 0.73039883 -1.10070744 0.65024248 -0.23397692 0.47978875 -1.45178368 2.23695329 1.33347076 -19.29396497 -0.00006496 -0.00019468 -0.00408725 0.02714081 1.13248255 -0.99194885 0.37732372 -0.88175679 3.12392321 -7.00329720 2.60323774 16.89537029 0.00003062 0.00009925 0.00183145 0.00797042 0.67911555 -0.78311410 0.31242387 -0.30612333 -1.05014881 8.21371909 -5.57065526 -11.06491089 -0.00001346 -0.00004202 -0.00083023 -0.00340750 -0.00746358 1.01825449 -0.50544940 1.26135955 -2.69538727 -5.45308851 6.45593491 6.09700721 0.00000667 0.00002027 0.00041956 0.00166773 0.01297112 0.57096716 -0.56091739 0.16970181 4.04625594 1.81633463 -6.96665718 -3.71147819 -0.00000365 -0.00001115 -0.00022975 -0.00093920 -0.00697523 -0.03898310 0.38867533 -1.84000955 -2.25116068 1.25197346 7.04855286 2.50189828 0.00000171 0.00000510 0.00010837 0.00043711 0.00367713 0.06560543 0.80938434 0.47798667 -0.26698489 -2.49205943 -5.37417179 -1.44010561 -0.00000049 -0.00000150 -0.00003083 -0.00012748 -0.00090990 -0.00292636 0.13649339 0.84340709 0.81600349 1.40952204 2.23258711 0.50132307 7 -4725.9315 -906.6015 -235.5053 -63.3402 -14.9838 -2.4317 -0.2112 * p-type ANO's, max 10 functions can be used. 23 10 26373058.3 5586178.15 1405261.35 395676.545 121642.647 40327.5739 14358.9652 5489.11936 2246.39134 976.278572 445.992842 212.149425 102.166160 51.5264301 25.9484136 12.8033459 6.16600367 2.83830865 1.21117260 0.49309424 0.19723770 0.07889508 0.03155803 0.00005839 -0.00003113 0.00001643 -0.00000806 0.00000319 -0.00000162 0.00000380 -0.00000395 0.00000523 -0.00000993 0.00012669 -0.00006762 0.00003569 -0.00001751 0.00000694 -0.00000353 0.00000826 -0.00000859 0.00001144 -0.00002177 0.00035065 -0.00018748 0.00009901 -0.00004856 0.00001925 -0.00000978 0.00002293 -0.00002378 0.00003137 -0.00005953 0.00087814 -0.00047080 0.00024879 -0.00012212 0.00004839 -0.00002459 0.00005761 -0.00006004 0.00008042 -0.00015332 0.00228390 -0.00123020 0.00065093 -0.00031927 0.00012658 -0.00006435 0.00015093 -0.00015605 0.00020376 -0.00038558 0.00604107 -0.00327374 0.00173448 -0.00085254 0.00033782 -0.00017162 0.00040179 -0.00042066 0.00057150 -0.00109443 0.01638042 -0.00897416 0.00476957 -0.00234015 0.00092827 -0.00047214 0.00110830 -0.00113941 0.00145996 -0.00274835 0.04437001 -0.02468553 0.01316419 -0.00648834 0.00257133 -0.00130584 0.00305478 -0.00322078 0.00446713 -0.00860985 0.11362631 -0.06507796 0.03499395 -0.01720202 0.00683061 -0.00347638 0.00817093 -0.00833568 0.01040176 -0.01945520 0.24751702 -0.14744148 0.08004016 -0.03971185 0.01574706 -0.00799319 0.01867599 -0.01993993 0.02864032 -0.05579046 0.38191207 -0.23656737 0.13001761 -0.06399350 0.02547557 -0.01299237 0.03066664 -0.03035456 0.03391162 -0.06116498 0.31274022 -0.11630672 0.04683487 -0.02204962 0.00839104 -0.00414311 0.00912341 -0.01357606 0.03524893 -0.07505402 0.08778098 0.36867366 -0.31723552 0.17968086 -0.07282092 0.03697084 -0.08616846 0.10244451 -0.18531508 0.39240353 0.00112732 0.57059738 -0.50784533 0.27558861 -0.11336253 0.05864436 -0.14219487 0.12408180 -0.06073079 0.07260392 0.00127193 0.19291850 0.23206185 -0.20158818 0.09338932 -0.05043259 0.13273084 -0.09873537 -0.06346774 0.06914422 -0.00077107 0.00880449 0.78061910 -0.75284714 0.34100991 -0.17552833 0.41250120 -0.56239055 1.23057139 -2.60778984 0.00036404 0.00060340 0.23048778 0.20896215 -0.14942776 0.07999159 -0.20797091 0.54582149 -1.85725620 5.48352885 -0.00016534 -0.00040407 0.00120044 0.87651082 -0.62153421 0.37440770 -1.08214527 0.86142328 0.60233195 -5.94272810 0.00008161 0.00012295 0.00214525 0.18481864 0.18743893 -0.24044264 1.46063151 -2.17004092 1.43709964 4.65697621 -0.00004028 -0.00006194 -0.00097891 -0.00122198 0.77390361 -0.52407783 0.10932744 1.94594239 -2.88288320 -3.31736049 0.00002077 0.00003139 0.00047946 0.00171101 0.25163548 0.17599561 -1.38295295 -0.39941637 3.42796162 2.28627798 -0.00000976 -0.00001499 -0.00022015 -0.00064385 0.00654119 0.74572157 0.54488465 -1.24350182 -2.91657785 -1.37114243 0.00000308 0.00000465 0.00006990 0.00019479 0.00148559 0.24854738 0.45317825 1.25389189 1.40964139 0.52191523 6 -750.0281 -191.7177 -48.7639 -10.2621 -1.1841 -0.1000 * d-type ANO's, max 9 functions can be used. 17 9 15845.7525 6669.64642 2867.96028 1266.56393 572.884266 269.651590 131.459596 65.9931394 33.4908148 16.9004305 8.58168841 4.10837543 1.91165809 0.79630721 0.30523995 0.12209598 0.04883839 0.00035516 -0.00020297 0.00009309 -0.00002734 0.00004647 -0.00004493 0.00005189 -0.00007864 0.00028818 0.00089267 -0.00051079 0.00023053 -0.00006748 0.00011872 -0.00015573 0.00020039 -0.00010987 -0.00021691 0.00428312 -0.00246567 0.00113435 -0.00033325 0.00056489 -0.00053053 0.00060497 -0.00098843 0.00384850 0.01716349 -0.00994163 0.00452202 -0.00132564 0.00230837 -0.00278756 0.00349551 -0.00266305 0.00136246 0.06323299 -0.03716013 0.01713369 -0.00503468 0.00858302 -0.00858104 0.01006939 -0.01387319 0.04638410 0.17986077 -0.10754159 0.04933475 -0.01448281 0.02516328 -0.02979517 0.03714768 -0.03041671 0.02923193 0.35070583 -0.20792319 0.09630733 -0.02832842 0.04821830 -0.04672881 0.05426940 -0.08286458 0.30322057 0.38838995 -0.17977554 0.07350878 -0.02114509 0.03818657 -0.05806917 0.07751473 -0.02403934 -0.20281404 0.18589471 0.18300695 -0.12462840 0.03864405 -0.07028043 0.11278201 -0.15808108 0.03774461 0.42894521 0.02568508 0.53768394 -0.34117441 0.10549048 -0.17902683 0.13251119 -0.14418539 0.48067298 -2.67419177 0.00086474 0.36194914 -0.08535023 0.01719376 -0.04817074 0.21218454 -0.30546876 -0.29101865 4.76691586 -0.00016067 0.05971115 0.52218409 -0.20484436 0.44225677 -0.97052997 1.65081499 -1.13242847 -4.44543355 0.00004851 -0.00107093 0.52090019 -0.18319284 0.27165152 0.51926558 -2.04272529 2.21479613 2.81074146 -0.00004046 0.00066565 0.12205158 0.26953700 -0.97727476 0.84516225 1.08329430 -2.32222213 -1.46077939 0.00001562 -0.00031110 -0.00147078 0.49314519 -0.08311185 -1.36612131 0.17840793 2.24053175 0.83817907 -0.00000846 0.00014499 0.00245425 0.36178298 0.58845302 0.44504894 -1.16335862 -1.97774681 -0.50803070 0.00000264 -0.00004955 -0.00086513 0.14618060 0.22600479 0.48621970 1.07106313 1.07053779 0.21012479 4 -152.6807 -33.7984 -5.0608 -0.2194 * f-type ANO's, max 7 functions can be used. 13 7 976.278572 445.992842 212.149425 102.166160 51.5264301 25.9484136 12.8033459 6.16600367 2.83830865 1.21117260 0.49309424 0.19723770 0.07889508 0.00113714 -0.00039243 0.00037997 -0.00042516 0.00054758 -0.00108185 0.00119306 0.00462471 -0.00162017 0.00164322 -0.00195316 0.00137991 -0.00074075 0.00332162 0.02474253 -0.00860112 0.00840779 -0.00952297 0.01119898 -0.02031265 0.02487254 0.08624721 -0.03031308 0.03043970 -0.03566116 0.03018548 -0.03244729 0.07058806 0.21555663 -0.07495687 0.07340073 -0.08325032 0.09566217 -0.16779367 0.20961253 0.37024219 -0.12142525 0.11866086 -0.13552710 0.09983212 -0.05931247 0.16995254 0.37899328 -0.08439698 0.06163668 -0.04801598 0.09234630 -0.21204075 -0.01273489 0.17528849 0.13519888 -0.16975212 0.23282238 -0.41451863 1.04959129 -1.28288129 0.02346357 0.40354490 -0.44137376 0.56203204 -0.31131409 -0.93314955 2.00517206 0.00040999 0.43878108 -0.04047899 -0.69943305 1.21112651 0.00905090 -1.83334213 0.00002135 0.24296251 0.56226059 -0.31402241 -1.13086677 0.86659906 1.50322025 0.00000980 0.06455321 0.38293124 0.66206813 0.16164524 -1.34669500 -1.19256706 -0.00000232 0.00264758 0.09226837 0.25473668 0.61519451 1.04892554 0.67480833 2 -18.6510 -0.5950 * g-type ANO's, max 5 functions can be used. 5 5 4.10837543 1.91165809 0.79630721 0.30523995 0.12209598 0.21092422 -0.40401608 0.58564893 -0.95695930 0.86049519 0.41111894 -0.47243499 -0.06559506 1.14542917 -1.40261036 0.51387094 0.46569749 -0.77198914 -0.42114562 1.36933729 0.13209768 0.48804207 0.70251786 -0.43670511 -1.28960032 0.01544015 0.07817746 0.32364787 0.83177314 0.92543232 0 * h-type ANO's, max 3 functions can be used. 3 3 0.95556865 0.36628794 0.14651517 0.98312799 -0.60360966 0.22751948 0.01573205 1.11983654 -0.78781480 0.07314211 0.03610946 1.19729993 0