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首页> 外文期刊>The Journal of Chemical Physics >GENERAL SPIN ADAPTATION OF OPEN-SHELL COUPLED CLUSTER THEORY
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GENERAL SPIN ADAPTATION OF OPEN-SHELL COUPLED CLUSTER THEORY

机译：开壳耦合簇理论的一般自适应

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摘要

A general scheme for the spin adaptation of open-shell coupled-cluster theory is presented, and the generalization to genuine multireference cases is briefly discussed. In our formulation the wave operator is parameterized such that it automatically commutes with the spin operators, and the correlated wave function is hence a spin eigenfunction provided the reference state is. We employ an exponential form for the wave operator, which is assumed to be normal ordered with respect to a closed-shell vacuum state. The excitation operators can be expressed in terms of generators of the unitary group, and the number of independent coefficients is only marginally larger than in the dosed-shell case: Open-shell orbitals occur both as creation and as annihilation operators. Using our formalism we are able to obtain spin-orbital based equations, which are expressed in terms of second quantized matrix elements of the similarity transformed Hamiltonian. The explicit form of the similarity transformed Hamiltonian generated by normal ordered exponential operators is presented in an accompanying paper [M. Nooijen, J. Chem. Phys. 104, 2638 (1996) preceding paper], and is crucial to the present formulation. (C) 1996 American Institute of Physics. [References: 62]
机译：提出了一种开壳耦合聚类理论自旋适应的通用方案，并简要讨论了对多参考案例的推广。在我们的公式中，对波动算子进行参数化，使其与自旋算子自动换向，因此，只要参考状态为正，则相关波动函数就是自旋本征函数。我们对波动算子采用指数形式，假设该形式相对于闭壳真空状态是正态有序的。激发算子可以用the族的生成器来表示，并且独立系数的数量仅比剂量壳情况略大：开壳轨道既作为创建算子也作为an灭算子出现。使用我们的形式主义，我们能够获得基于自旋轨道的方程，该方程以相似变换的哈密顿量的第二量化矩阵元素表示。由正态有序指数算子生成的相似变换哈密顿量的显式形式在随附的论文中提出[M. Nooijen，J.Chem。物理104，2638（1996）以前的论文]，并且对于当前的表述至关重要。 （C）1996年美国物理研究所。 [参考：62]

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