/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 * * 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 - 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 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 0.00011826 -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 -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 0.00123363 -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 -0.4354 * d-type ANO's (max 4 functions can be used) 4 4 1.9000000 .66500000 .23275000 .08146300 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 1.2500000 .50000000 .20000000 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 0.625000 0.250000 0.93831502 -0.77885866 0.10169702 1.21520106 0