A GENERAL-PURPOSE EXCHANGE-CORRELATION ENERGY FUNCTIONAL

被引：86

作者：

LAMING, GJ

TERMATH, V

HANDY, NC

机构：

[1] University Chemical Laboratory, Cambridge, CB2 IEW, Lensfield Road

来源：

JOURNAL OF CHEMICAL PHYSICS | 1993年 / 99卷 / 11期

关键词：

D O I：

10.1063/1.465598

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 report a new exchange-correlation functional which incorporates the LYP correlation functional of Lee, Yang, and Parr gives improved molecular geometries and dissociation energies over the standard Becke-LYP composite functional for the 33 molecules in a reduced G2 data set.

引用

页码：8765 / 8773

页数：9