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].
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页码：58 / 64
页数：7
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