A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2)

被引：150
|
作者：
Gwaltney, SR [1 ]
Head-Gordon, M
机构：
[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2001年 / 115卷 / 05期
关键词：
D O I：
10.1063/1.1383589
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：
Recently, we introduced a new ansatz for developing perturbative corrections to methods based on coupled-cluster theory. In this article we apply this ansatz to the coupled-cluster singles and doubles (CCSD) method, generating the CCSD(2) method. We use the CCSD(2) method to study the double dissociation of water and to calculate spectroscopic constants of first row diatomic molecules. As long as Hartree-Fock is a reasonable approximation, CCSD(2) works very well. (C) 2001 American Institute of Physics.
引用
收藏
页码：2014 / 2021
页数：8
相关论文
共 50 条
12345