6TH-ORDER MANY-BODY PERTURBATION-THEORY FOR MOLECULAR CALCULATIONS

被引：24

作者：

KUCHARSKI, SA ^{[1
]}

BARTLETT, RJ ^{[1
]}

机构：

[1] SILESIAN UNIV,DEPT CHEM,KATOWICE,POLAND

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 237卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(95)00298-I

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：

By efficiently combining coupled-cluster iterations with the 2n + 1 rule of perturbation theory, we report full sixth-order MBPT. All terms are evaluated with a Hartree-Fock reference and the Moller-Plesset separation of the Hamiltonian and less than an n(9) procedure. The total correction corresponds to 28300 antisymmetrized MBPT diagrams separated into 11 components. The approach is applied to several small molecules at various geometries to investigate the importance of the higher order corrections with respect to the quality of the reference function.

引用

页码：264 / 272

页数：9

共 37 条

[1]

BARTLETT RJ, 1983, CHEM PHYS LETT, V98, P66, DOI 10.1016/0009-2614(83)80204-8

[2] COMPARISON OF HIGH-ORDER MANY-BODY PERTURBATION-THEORY AND CONFIGURATION INTERACTION FOR H2O [J].