A new parametrization of exchange-correlation generalized gradient approximation functionals

被引：659

作者：

Boese, AD ^{[1
]}

Handy, NC ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 13期

关键词：

D O I：

10.1063/1.1347371

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：

A new "HCTH" generalized gradient approximation (GGA) functional is presented. Its 15 parameters have been refined against data from a training set containing 407 atomic and molecular systems. We believe that the much enhanced training set means that the new functional HCTH/407 has a much greater universality than previous GGA functionals. Statistical data is presented for the 407 set for the new functional, as well as other functionals. (C) 2001 American Institute of Physics.

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页码：5497 / 5503

页数：7

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