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
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
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页码:151 / 160
页数:10
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