Communication: The performance of non-iterative coupled cluster quadruples models

被引：22

作者：

Eriksen, Janus J. ^{[1
]}

Matthews, Devin A. ^{[2
]}

Jorgensen, Paul ^{[1
]}

Gauss, Juergen ^{[3
]}

机构：

[1] Aarhus Univ, Dept Chem, QLEAP Ctr Theoret Chem, DK-8000 Aarhus C, Denmark

[2] Univ Texas Austin, Inst Computat Engn & Sci, Austin, TX 78712 USA

[3] Johannes Gutenberg Univ Mainz, Inst Phys Chem, D-55128 Mainz, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2015年 / 143卷 / 04期

基金：

美国国家科学基金会; 欧洲研究理事会;

关键词：

FULL CCSDT MODEL; CORRELATED MOLECULAR CALCULATIONS; AB-INITIO THERMOCHEMISTRY; GAUSSIAN-BASIS SETS; ELECTRON CORRELATION; ENERGY CORRECTIONS; 5TH-ORDER; SYSTEMS; TRIPLE; SINGLES;

D O I：

10.1063/1.4927247

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：

We compare the numerical performance of various non-iterative coupled cluster (CC) quadruples models. The results collectively show how approaches that attempt to correct the CC singles and doubles energy for the combined effect of triple and quadruple excitations all fail at recovering the correlation energy of the full CC singles, doubles, triples, and quadruples (CCSDTQ) model to within sufficient accuracy. Such a level of accuracy is only achieved by models that make corrections to the full CC singles, doubles, and triples (CCSDT) energy for the isolated effect of quadruple excitations of which the CCSDT(Q-3) and CCSDT(Q-4) models of the Lagrangian based CCSDT(Q-n) perturbation series are found to outperform alternative models that add either of the established [Q] and (Q) corrections to the CCSDT energy. (C) 2015 AIP Publishing LLC.

引用

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