TY - JOUR
T1 - Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies
AU - Kobayashi, Yuka
AU - Nakano, Haruyuki
AU - Hirao, Kimihiko
N1 - Funding Information:
The present research is supported in part by a Grant-in-Aid for Scientific Research on Priority Areas `Molecular Physical Chemistry' from the Ministry of Education, Culture, and Sports, Science and Technology of Japan, and by a grant from the Genesis Research Institute. One of the authors (HN) acknowledges a Grant-in-Aid for Scientific Research from the Japan Society for the Promotion of Science. The CAS-SCF and perturbation calculations were carried out with GAMESS [21] and a modified version of MR2D [22] , respectively.
PY - 2001/3/23
Y1 - 2001/3/23
N2 - The use of spin-dependent orbital energies is proposed in the multireference Møller-Plesset perturbation theory. In this method a single canonical Fock orbital set is used for both alpha and beta electrons, while the orbital energies depend on the spin of the electron that occupies the orbital. The method is tested on the energy splitting between states of different spins in the CH2, CF2, CO, O2, N2+, and o-benzyne molecules. The results agree well with available experimental data; the deviations are within 4 kcal/mol in all cases considered.
AB - The use of spin-dependent orbital energies is proposed in the multireference Møller-Plesset perturbation theory. In this method a single canonical Fock orbital set is used for both alpha and beta electrons, while the orbital energies depend on the spin of the electron that occupies the orbital. The method is tested on the energy splitting between states of different spins in the CH2, CF2, CO, O2, N2+, and o-benzyne molecules. The results agree well with available experimental data; the deviations are within 4 kcal/mol in all cases considered.
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U2 - 10.1016/S0009-2614(01)00140-3
DO - 10.1016/S0009-2614(01)00140-3
M3 - Article
AN - SCOPUS:0010225797
SN - 0009-2614
VL - 336
SP - 529
EP - 535
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -