/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 (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 - 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 * ************************************************************************ 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