Long-range-corrected hybrids including random phase approximation correlation

被引：151

作者：

Janesko, Benjamin G. ^{[1
]}

Henderson, Thomas M. ^{[1
]}

Scuseria, Gustavo E. ^{[1
]}

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77005 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 130卷 / 08期

基金：

美国国家科学基金会;

关键词：

coupled cluster calculations; density functional theory; RPA calculations; thermochemistry; van der Waals forces; GAUSSIAN-BASIS SETS; GENERALIZED-GRADIENT-APPROXIMATION; MOLECULAR CALCULATIONS; DENSITY; ATOMS; CONVERGENCE; COMBINATION; FUNCTIONALS; ENERGIES;

D O I：

10.1063/1.3090814

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 recently demonstrated a connection between the random phase approximation (RPA) and coupled cluster theory [G. E. Scuseria , J. Chem. Phys. 129, 231101 (2008)]. Based on this result, we here propose and test a simple scheme for introducing long-range RPA correlation into density functional theory. Our method provides good thermochemical results and models van der Waals interactions accurately.

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页数：4

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