Assessment of exchange correlation functionals

被引：98

作者：

Cohen, AJ ^{[1
]}

Handy, NC ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 316卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(99)01273-7

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 have examined the predictions of many of the generalised gradient approximation, and hybrid functionals, which are presently in the literature. Specifically we have looked at energetics and structures for two molecular sets, one with 93 systems and one with 147 systems. We find that recently developed functionals with more adjustable parameters give improved predictions when compared with less flexible functionals. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：160 / 166

页数：7

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