Range-separated local hybrids

被引：43

作者：

Haunschild, Robin ^{[1
]}

Scuseria, Gustavo E. ^{[1
,2
]}

机构：

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

[2] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2010年 / 132卷 / 22期

关键词：

GENERALIZED-GRADIENT-APPROXIMATION; DENSITY-FUNCTIONAL THEORY; EXCHANGE-CORRELATION FUNCTIONALS; HARTREE-FOCK; CORRELATION-ENERGY; ADIABATIC CONNECTION; GAUSSIAN-3; MOLECULES; MODEL; ATOMS;

D O I：

10.1063/1.3451078

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 present two range-separated (screened and long-range-corrected) extensions to our recent work on local hybrids of generalized gradient approximation exchange. Our screened local hybrid improves over HSE06 for thermochemistry and barrier heights. The long-range-corrected (LC) local hybrid improves over LC-omega PBE for heats of formation and nonhydrogen transfer reaction barriers but does not reach the accuracy of LC-omega PBE for hydrogen transfer barrier heights. (C) 2010 American Institute of Physics. [doi:10.1063/1.3451078]

引用

页数：8

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