What would be the most relevant transcription of a CCSD(T) method into a dressed SDCI matrix?

被引:14
作者
Heully, Jean-Louis [1 ]
Malrieu, Jean-Paul [1 ]
机构
[1] Univ Toulouse 3, IRSAMC, Phys Quant Lab, F-31062 Toulouse 06, France
来源
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2006年 / 768卷 / 1-3期
关键词
coupled cluster; excited states;
D O I
10.1016/j.theochem.2006.05.004
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 on singles and doubles (CCSD), with eventually perturbative account of the triples (CCSD(T)), method can be expressed as a self-consistently dressed configuration interaction (CI) matrix restricted to singly and doubly excited configurations. Several dressings are conceivable. The present paper defines a dressing of mono- and bi-electronic integrals for the ground state calculation. These dressed integrals may be used in a further step to define dressed SDCI matrices, which should provide accurate excited state energies. By the way one suggests a procedure, which would avoid the N-7 (N being the basis set size) bottleneck of the CCSD(T) method. (c) 2006 Elsevier B.V. All rights reserved.
引用
收藏
页码:53 / 62
页数:10
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