Empirical density functionals

被引：88

作者：

Adamson, RD

Gill, PMW

Pople, JA

机构：

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

[2] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 284卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(97)01282-7

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：

Using a set of accurate experimental data for calibration, we have constructed an empirical exchange-correlation density functional, EDF1. When applied self-consistently with the 6-31 + G* basis set, EDF1 yields results in significantly better agreement with the experimental data than either the B-LYP or B3-LYP functional. (C) 1998 Elsevier Science B.V.

引用

收藏

页码：6 / 11

页数：6

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