Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]

被引：34

作者：

Marshall, Michael S. ^{[1
]}

Sherrill, C. David ^{[1
]}

机构：

[1] Georgia Inst Technol, Sch Chem & Biochem, Ctr Computat Mol Sci & Technol, Atlanta, GA 30332 USA

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2011年 / 7卷 / 12期

基金：

美国国家科学基金会;

关键词：

ELECTRONIC-STRUCTURE THEORY; AB-INITIO; ENERGIES; ERRORS;

D O I：

10.1021/ct200600p

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 propose a procedure denoted dispersion-weighted explicitly correlated coupled-cluster [DW-CCSD(T**)-F12] which mixes CCSD(T**)-F12a and CCSD(T**)-F12b so as to correct the small errors exhibited by each of the approximations in a small basis set, allowing for a black-box method that can provide high-quality interaction energies for a variety of nonbonded interactions. Relative to CCSD(T**)-F12a and CCSD(T**)-F12b, DW-CCSD(T**)-F12 reduces the mean absolute deviation by a factor of 2 and the maximum error by a factor of 3 (formic acid dimer) and 4 (stacked adenine-thymine) for the aug-cc-pVDZ basis set.

引用

页码：3978 / 3982

页数：5

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