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

Yuka Kobayashi, Haruyuki Nakano, Kimihiko Hirao

Research output: Contribution to journalArticle

10 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)529-535
Number of pages7
JournalChemical Physics Letters
Volume336
Issue number5-6
DOIs
Publication statusPublished - Mar 23 2001
Externally publishedYes

Fingerprint

perturbation theory
orbitals
Electrons
Carbon Monoxide
Molecules
energy
electrons
deviation
molecules
benzyne

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Multireference Møller-Plesset perturbation theory using spin-dependent orbital energies. / Kobayashi, Yuka; Nakano, Haruyuki; Hirao, Kimihiko.

In: Chemical Physics Letters, Vol. 336, No. 5-6, 23.03.2001, p. 529-535.

Research output: Contribution to journalArticle

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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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