Capturing static and dynamic correlation with ΔNO-MP2 and ΔNO-CCSD

被引：17

作者：

Hollett, Joshua W. ^{[1
,2
,3
]}

Loos, Pierre-Francois ^{[3
]}

机构：

[1] Univ Winnipeg, Dept Chem, Winnipeg, MB R3B 2G3, Canada

[2] Univ Manitoba, Dept Chem, Winnipeg, MB R3T 2N2, Canada

[3] Univ Toulouse, UPS, CNRS, Lab Chim & Phys Quant,UMR 5626, Toulouse, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2020年 / 152卷 / 01期

基金：

加拿大自然科学与工程研究理事会;

关键词：

2ND-ORDER PERTURBATION-THEORY; COUPLED-CLUSTER METHOD; SELF-CONSISTENT-FIELD; MANY-BODY SYSTEMS; FUNCTIONAL THEORY; BASIS-SETS; ENERGIES; IMPLEMENTATION; CONVERGENCE; FORMULATION;

D O I：

10.1063/1.5140669

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：

The Delta NO method for static correlation is combined with second-order MOller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions are adapted from finite-temperature CCSD, which includes orbital occupancies and vacancies, and expanded orbital summations. Correlation is partitioned with the aid of damping factors incorporated into the MP2 and CCSD residual equations. Potential energy curves for a selection of diatomics are in good agreement with extrapolated full configuration interaction results and on par with conventional multireference approaches.

引用

页数：11

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