MULTIREFERENCE MOLLER-PLESSET METHOD

被引：656

作者：

HIRAO, K

机构：

[1] Department of Chemistry, College of General Education, Nagoya University, Nagoya

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 190卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(92)85354-D

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A multireference Moller-Plesset method is derived. The state-specific nondynamical correlation is accounted for by the MCSCF theory and the transferable dynamical correlation is estimated by the Moller-Plesset perturbation theory. There is a very close parallel between the standard single reference Moller-Plesset theory and the present multireference version. The method has been implemented at the second-order for 2-configuration MCSCF wavefunctions in which only two electrons are correlated. Potential curves for H-2, HF and F2 molecules agree well with the full or near-full CI results.

引用

页码：374 / 380

页数：7

共 31 条

[1] MANY-BODY PERTURBATION-THEORY AND COUPLED CLUSTER THEORY FOR ELECTRON CORRELATION IN MOLECULES [J].