Published in

Elsevier, Chemical Physics Letters, 5-6(336), p. 529-535, 2001

DOI: 10.1016/s0009-2614(01)00140-3

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Multireference Møller–Plesset perturbation theory using spin-dependent orbital energies

Journal article published in 2001 by Yuka Kobayashi, Haruyuki Nakano ORCID, Kimihiko Hirao
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

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.