Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules

被引：111
|
作者：
Wloch, M
Gour, JR
Kowalski, K
Piecuch, P [1 ]
机构：
[1] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA
[2] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2005年 / 122卷 / 21期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1063/1.1924596
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 general-purpose open-shell implementation of the completely renormalized equation-of-motion coupled-cluster approach with singles, doubles, and noniterative triples [CR-EOMCCSD(T)] is reported. Benchmark calculations for the low-lying doublet and quartet states of the CH radical show that the CR-EOMCCSD(T) method is capable of providing a highly accurate description of ground and excited states of open-shell molecules. This includes states with strong double excitation character, for which the conventional EOMCCSD approach fails. (c) 2005 American Institute of Physics.
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页数：15
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