A linear response, coupled‐cluster theory for excitation energy
A linear response, coupled‐cluster theory for excitation energy
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DOI：
10.1002/qua.560260826
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发表时间：
1984-03
影响因子：
2.2
通讯作者：
H. Sekino;R. Bartlett
中科院分区：
文献类型：
--
作者：
H. Sekino;R. Bartlett
推导了耦合团簇（CC）理论中静态和动态性质的表达式。在静态的情况下，使用图解技术，它示出如何考虑轨道弛豫效应的理论引入高阶相关效应。对于动力学的情况下，激发能表达式得到不考虑轨道弛豫效应，并示出是等效的运动方程（EOM）的方法受耦合簇基态波函数和激发运营商组成的单，双激发。乙烯的激发态的说明性应用报告。
Expressions for static and dynamic properties in coupled-cluster (CC) theory are derived. In the static case, using diagrammatic techniques, it is shown how consideration of orbital relaxation effects in the theory introduces higher-order correlation effects. For the dynamic case, excitation energy expressions are obtained without consideration of orbital relaxation effects and shown to be equivalent to an equation of motion (EOM) approach subject to a coupled-cluster ground-state wave function and an excitation operator consisting of single and double excitations. Illustrative applications for excited states of ethylene are reported.