Cluster-in-molecule local correlation method for post-Hartree-Fock calculations of large systems

被引：55

作者：

Li, Wei ^{[1
]}

Ni, Zhigang ^{[1
]}

Li, Shuhua ^{[1
]}

机构：

[1] Nanjing Univ, Sch Chem & Chem Engn, Inst Theoret & Computat Chem, Key Lab Mesoscop Chem MOE, Nanjing 210008, Jiangsu, Peoples R China

来源：

MOLECULAR PHYSICS | 2016年 / 114卷 / 09期

基金：

中国国家自然科学基金;

关键词：

Local correlation; cluster-in-molecule; Moller-Plesset perturbation theory; coupled cluster; large systems; ELECTRON CORRELATION METHODS; PLESSET PERTURBATION-THEORY; SCALING COUPLED-CLUSTER; GROUND-STATE ENERGIES; DENSITY FUNCTIONALS; RELATIVE ENERGIES; DOUBLES MODEL; WAVE-FUNCTION; SIZE; SINGLES;

D O I：

10.1080/00268976.2016.1139755

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Our recent developments on cluster-in-molecule (CIM) local correlation method are reviewed in this paper. In the CIM method, the correlation energy of a large system can be approximately obtained from electron correlation calculations on a series of clusters, each of which contains a subset of occupied and virtual localised molecular orbitals in a certain region. The CIM method is a linear scaling method and its inherent parallelisation allows electron correlation calculations of very large systems to be feasible at ordinary workstations. In the illustrative applications, this approach is applied to investigate the conformational energy differences, reaction barriers, and binding energies of large systems at the levels of Moller-Plesset perturbation theory and coupled-cluster theory.

引用

页码：1447 / 1460

页数：14

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