Generalized møller-plesset multiconfiguration perturbation theory applied to an open-shell antisymmetric product of strongly orthogonal geminals reference wave function

Moto Tarumi, Masato Kobayashi, Hiromi Nakai

研究成果: Article査読

9 被引用数 (Scopus)

抄録

The antisymmetric product of strongly orthogonal geminals (APSG) method is a wave function theory that can effectively treat the static electron correlation. Recently, we proposed the open-shell APSG method using one-electron orbitals for open-shell parts. In this paper, we have extended the perturbation correction to the open-shell APSG calculations through Møller-Plesset- type multiconfiguration perturbation theory (MP-MCPT). Numerical applications demonstrate that the present open-shell MP-MCPT can reasonably reproduce the dissociation energies or equilibrium distances for open-shell systems.

本文言語English
ページ(範囲)4330-4335
ページ数6
ジャーナルJournal of chemical theory and computation
8
11
DOI
出版ステータスPublished - 2012 11 13

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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