Which density functional should be used to model hydration?

被引：21

作者：

Hall, RJ ^{[1
]}

Hillier, IH ^{[1
]}

Vincent, MA ^{[1
]}

机构：

[1] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 320卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(00)00218-9

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：

The ability of a range of density functionals, which do not include Hartree-Fock exchange, to describe aqueous solvation energetics has been tested. No good universal functional has been identified. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：139 / 143

页数：5

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