Assessment of a new local exchange functional OPTX

被引：484

作者：

Hoe, WM ^{[1
]}

Cohen, AJ ^{[1
]}

Handy, NC ^{[1
]}

机构：

[1] Univ Cambridge, Chem Lab, Dept Chem, Cambridge CB2 1EW, England

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 341卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(01)00581-4

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 evaluate the performance of a new local exchange functional OPTX [N.C. Handy and A.J. Cohen, Mel. Phys. 99 (2001) 403] in predicting thermochemistry and molecular structures. OPTX was developed taking into account that exchange and left-right correlation are non-separable. Used with the correlation functional LYP, OLYP (= OPTX + LYP) significantly improves upon the well-established BLYP. This is attributed to the accurate description by OPTX of the Kohn-Sham exchange (KSX) energy, parameterised against atomic exchange energies. The superiority of OPTX is most evident based on molecular energetic predictions at stretched geometries, where hybrid functionals severely deteriorate. OLYP is recommended in place of BLYP for computational chemistry. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：319 / 328

页数：10

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