Gradients for the similarity transformed equation-of-motion coupled-cluster method

被引：32

作者：

Gwaltney, SR

Bartlett, RJ

Nooijen, M

机构：

[1] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

[2] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 111卷 / 01期

关键词：

D O I：

10.1063/1.479361

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 derivation of gradients for the similarity transformed equation-of-motion coupled-cluster singles and doubles method is presented. Algebraic operator equations for all of the terms which appear in the equations are given, with a discussion about the procedure for solving the equations. (C) 1999 American Institute of Physics. [S0021-9606(99)30722-4].

引用

页码：58 / 64

页数：7

共 48 条

[1]

Adamowic L., 1984, INT J QUANTUM CHEM S, V18, P245

[2] Analytic energy gradients with frozen molecular orbitals in coupled-cluster and many-body perturbation theory methods: Systematic study of the magnitude and trends of the effects of frozen molecular orbitals [J].