/C.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 (2005) ************************************************************************ * C Carbon atom * * * * primitive ANO-L set * * 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 added to reach QZ quality (030607) * * * * Contraction: State Field Method Weight * * C(3P,s2p2) 0.000 CASPT2 1/6 * * C(5S,sp3) 0.000 CASPT2 1/6 * * C+(2P,s2p) 0.000 CASPT2 1/6 * * C2 0.000 CASPT2 1/2 * * * * Contraction range: 2s1p - 8s7p4d3f * * 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 * ************************************************************************ Options OrbitalEnergies EndOptions 6.00 4 * s-type ANO's (max 7 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 0.00011255 -0.00002624 0.00001284 -0.00004447 0.00012352 -0.00026418 0.00033406 -0.00063603 0.00052795 -0.00012304 0.00005904 -0.00019956 0.00058132 -0.00127630 0.00154991 -0.00237355 0.00244270 -0.00057086 0.00028646 -0.00100307 0.00267149 -0.00555630 0.00725892 -0.01607638 0.01002373 -0.00234786 0.00113140 -0.00367463 0.01101657 -0.02450204 0.02880649 -0.03502229 0.03534693 -0.00840452 0.00453637 -0.01526653 0.03825028 -0.07520155 0.10094303 -0.25426684 0.10408584 -0.02545589 0.01397800 -0.03832350 0.11279181 -0.23977453 0.26240196 -0.13638299 0.24051892 -0.06362327 0.04673744 -0.12420003 0.24457611 -0.32399048 0.45641119 -1.65278892 0.38201113 -0.12059732 0.10868693 -0.14625021 0.30707109 -0.39451102 -0.08263656 5.82399699 0.30638970 -0.15531205 0.24745600 -0.43640796 0.23572363 2.09998637 -3.00479324 -8.32352969 0.06860966 -0.02090424 -0.06363829 0.89900387 -2.84473262 -1.36583256 5.66900023 7.15407894 0.00308599 0.38516704 -1.04901944 1.23688006 3.53757639 -1.23737001 -6.38573120 -4.68613852 0.00890704 0.54624228 -0.09521764 -2.56673248 -1.54162991 3.40349860 5.76599168 2.82051154 0.00634791 0.19490633 0.99419994 0.90127487 -0.67674540 -3.50756999 -3.80263460 -1.33068619 0.00083601 0.01453304 0.19070610 0.56205951 0.95298055 1.66685112 1.41831757 0.36357370 2 -11.3276 -0.7053 * p-type ANO's (max 7 functions can be used) 9 7 83.333155 19.557611 6.0803650 2.1793170 .86515000 .36194400 .15474000 .06542900 .02290000 0.00138628 -0.00196143 0.00373469 -0.00627762 0.01487686 -0.02704177 0.00529688 -0.11008848 0.01051735 -0.01610533 0.03542266 -0.04603217 0.01885335 -0.04426759 0.01687467 -1.43844212 0.04658255 -0.06384620 0.14624086 -0.30968496 0.82562660 -1.34950837 0.54971345 1.89783207 0.14388325 -0.22278512 0.64040948 -0.90865412 -0.45328288 2.72035316 -1.28308562 -1.66795473 0.31361335 -0.54929635 0.17762448 1.84674283 -1.22347192 -3.20804812 2.02732047 1.30591954 0.40149915 -0.02769997 -1.28000406 -0.83442651 2.83644504 2.73595720 -2.77057420 -0.92620730 0.26144762 0.66562203 0.38829709 -0.83903822 -3.00966912 -1.47975450 3.28105254 0.55807484 0.05165602 0.29809861 0.56962836 0.99308565 1.50486986 0.05642054 -2.95992189 -0.24220345 -0.00063785 0.00934913 0.00272092 0.03921751 0.03711198 0.56085932 1.70845863 0.05217705 1 -0.4354 * d-type ANO's (max 4 functions can be used) 4 4 1.9000000 .66500000 .23275000 .08146300 0.12202517 -0.38650607 1.11134190 -0.73316942 0.53213368 -0.65380084 -0.97919362 1.33979031 0.47281515 0.79800651 0.01279549 -1.61368182 0.06544413 0.24989390 0.59004074 1.23370717 0 * f-type ANO's (max 3 functions can be used) 3 3 1.2500000 .50000000 .20000000 0.39612492 -0.89885875 0.97370520 0.58605473 0.33003200 -1.62162230 0.19006527 0.63845875 1.21210951 0 * g-type ANO's (max 2 functions can be used) 2 2 0.625000 0.250000 1.0 0.0 0.0 1.0 0