Combining long-range configuration interaction with short-range density functionals

被引：680

作者：

Leininger, T

Stoll, H

Werner, HJ

Savin, A

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,D-70550 STUTTGART,GERMANY

[2] UNIV PARIS 06,CHIM THEOR LAB,F-75252 PARIS,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 275卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(97)00758-6

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 density functional for short-range electron-electron interaction recently developed by one of us, has been implemented into a multi-reference configuration-interaction code with explicit treatment of long-range interaction only. Possible advantages of such an approach are discussed, using as examples some closed-shell atoms (Be, Ne) and diatomics (H-2, Li-2, C-2, N-2, F-2). (C) 1997 Published by Elsevier Science B.V.

引用

页码：151 / 160

页数：10

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