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单词 MRCI
释义

MRCI

中文百科

多参考组态相互作用方法 Multireference configuration interaction

(重定向自MRCI)

多参考组态相互作用方法multireference configuration interaction method,MRCI)是量子化学中的一种组态相互作用方法。在该方法中,采用基态和部分激发态的电子组态斯莱特行列式作为参考态行列式,通过对所有的参考态行列式进行激发得到一组用于展开体系哈密顿量本征函数的多项式。仅包含所有单激发组态态函数作为参考态的 MRCI 方法称为单激发 MRCI(MRCIS),包含单激发和双激发的则称为 MRCISD,余类推。

对体系的基态而言,多参考态方法意味着更多的电子相关作用能的修正。非完全 CI 方法的大小一致性问题在多参考态 CI 中并没有得到解决。

英语百科

Multireference configuration interaction 多参考组态相互作用方法

(重定向自MRCI)

In quantum chemistry, the multireference configuration interaction method consists of a configuration interaction expansion of the eigenstates of the electronic molecular Hamiltonian in a set of Slater determinants which correspond to excitations of the ground state electronic configuration but also of some excited states. The Slater determinants from which the excitations are performed are called reference determinants. The higher excited derterminants (also called configuration state functions (CSFs) or shortly configurations) are then chosen either by the program according to some perturbation theoretical ansatz according to a threshold provided by the user or simply by truncating excitations from these references to singly, doubly, ... excitations resulting in MRCIS, MRCISD, etc.

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更新时间:2025/6/23 2:00:25