Hilbert space multireference coupled-cluster methods. I: The single and double excitation model
Hilbert space multireference coupled-cluster methods. I: The single and double excitation model
复制标题
希尔伯特空间多参考耦合聚类方法。
DOI：
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发表时间：
1991
期刊：
影响因子：
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通讯作者：
R. Bartlett
中科院分区：
文献类型：
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作者：
S. Kucharski;R. Bartlett
采用希尔伯特空间和多参考，耦合集群单和双（MRCCSD）激发方程推导并提出了一个完整的活动多参考空间的透明的图形形式。所有可能的激励水平被认为是在完整的活动空间通过hextuples，MRCCSD方程被证明是完整的。方程适用于开壳和闭壳情况。
Employing a Hilbert space ansatz the multireference, coupled‐cluster single and double (MRCCSD) excitation equations are derived and presented in a transparent diagrammatic form for a complete active multireference space. All possible excitation levels are considered to be in the complete active space through hextuples, for which the MRCCSD equations are shown to be complete. The equations apply for open‐ and closed‐shell cases.