A new one-parameter progressive Colle-Salvetti-type correlation functional

被引：265

作者：

Tsuneda, T ^{[1
]}

Suzumura, T ^{[1
]}

Hirao, K ^{[1
]}

机构：

[1] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Tokyo 113, Japan

来源：

JOURNAL OF CHEMICAL PHYSICS | 1999年 / 110卷 / 22期

关键词：

D O I：

10.1063/1.479012

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 analyze the Colle-Salvetti correlation functional and propose a new simplified correlation functional called the one-parameter progressive (OP) functional. It contains only one semiempirical parameter with no adjusted fundamental constant. The functional can be adapted to any kind of exchange functional. Different from generalized gradient approximation type functionals, OP is not derived to obey necessary conditions of the exact correlation functional. However, it is proved that OP satisfies all these conditions if the exchange part is chosen to obey the conditions of the exact exchange functional. Compared to conventional correlation functionals, OP is found to give more accurate correlation energies for atoms, helium through argon, and equivalent chemical properties for the G2 set of molecules. (C) 1999 American Institute of Physics. [S0021-9606(99)30922-3].

引用

页码：10664 / 10678

页数：15

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