2012年11月
Generalized Moller-Plesset Multiconfiguration Perturbation Theory Applied to an Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave Function
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
- ,
- ,
- 巻
- 8
- 号
- 11
- 開始ページ
- 4330
- 終了ページ
- 4335
- 記述言語
- 英語
- 掲載種別
- DOI
- 10.1021/ct300789a
- 出版者・発行元
- AMER CHEMICAL SOC
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 Moller-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.
- リンク情報
- ID情報
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- DOI : 10.1021/ct300789a
- ISSN : 1549-9618
- Web of Science ID : WOS:000311191900034