COUPLED-CLUSTER METHOD TRUNCATED AT QUADRUPLES

被引：212

作者：

OLIPHANT, N

ADAMOWICZ, L

机构：

[1] University of Arizona, Chemistry Department, Tucson

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 95卷 / 09期

关键词：

D O I：

10.1063/1.461534

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：

The coupled-cluster (CC) equations including single, double, triple, and quadruple excitation amplitudes (CCSDTQ) are derived diagramatically, and the complete set of CCSDTQ equations are presented. These equations have been programmed and an iterative reduced linear equation method is used to solve these equations. The potential curves for the dissociation of a model system with a single bond (Li2 and LiH) is calculated using CC doubles (CCD), singles and doubles (CCSD), singles, doubles, and triples (CCSDT), and CCSDTQ. These calculations demonstrate the magnitude of the CC contributions arising from single, double, triple, and quadruple excitation amplitudes to the stretching of a chemical bond.

引用

页码：6645 / 6651

页数：7

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