MISC

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
  • Moto Tarumi
  • ,
  • Masato Kobayashi
  • ,
  • Hiromi Nakai

8
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
DOI
https://doi.org/10.1021/ct300789a
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000311191900034&DestApp=WOS_CPL
ID情報
  • DOI : 10.1021/ct300789a
  • ISSN : 1549-9618
  • Web of Science ID : WOS:000311191900034

エクスポート
BibTeX RIS