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 |
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ページ(範囲) | 4330-4335 |
ページ数 | 6 |
ジャーナル | Journal of chemical theory and computation |
巻 | 8 |
号 | 11 |
DOI | |
出版ステータス | Published - 2012 11月 13 |
ASJC Scopus subject areas
- コンピュータ サイエンスの応用
- 物理化学および理論化学