Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals

被引：65

作者：

Demel, Ondrej ^{[1
]}

Shamasundar, K. R. ^{[1
]}

Kong, Liguo ^{[1
]}

Nooijen, Marcel ^{[1
]}

机构：

[1] Univ Waterloo, Dept Chem, Waterloo, ON N2L 3G1, Canada

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 46期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1021/jp800577q

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 state-specific equation of motion coupled cluster method is applied to three systems of diradical character: automerization of cyclobutadiene, singlet-triplet gaps of trimethylmethylene, and Bergman reaction. The aim of the paper is to assess the performance of the method and test numerically the importance of orbital optimization, three-body terms in transformed Hamiltonian, and the choice of cluster equations.

引用

页码：11895 / 11902

页数：8

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