Describing Strong Correlation with Block-Correlated Coupled Cluster Theory.

Qingchun Wang,Mingzhou Duan,Enhua Xu,Jingxiang Zou,Shuhua Li

Describing Strong Correlation with Block-Correlated Coupled Cluster Theory.

2020

Qingchun Wang
Mingzhou Duan
Enhua Xu
Jingxiang Zou
Shuhua Li

A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents a...

Keywords:

Molecular physics
Correlation
Wave function
Ab initio
Generalized valence bond
Coupled cluster
Physics

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