Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals

被引：66

作者：

Chai, Jeng-Da ^{[1
]}

Head-Gordon, Martin

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 467卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2008.10.070

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 long-range operators for Hartree-Fock exchange from two recently proposed long-range corrected hybrid functionals, omega B97 and omega B97X [J.-D. Chai, M. Head-Gordon, J. Chem. Phys. 128 (2008) 084106], are discussed. A conserved property is found in the middle-range region of the operator from omega B97X. We argue that the. ne details of the Hartree-Fock exchange mixing in this region are responsible for the accuracy of the long-range corrected hybrid functionals in thermochemistry and barrier heights. Published by Elsevier B.V.

引用

页码：176 / 178

页数：3

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