The imperfect pairing approximation

被引：32

作者：

Van Voorhis, T ^{[1
]}

Head-Gordon, M ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 317卷 / 06期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(99)01413-X

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 present a wavefunction intended to model the static correlation of molecular systems. This wavefunction is best understood as a generalization of the perfect pairing (PP) approximation, and it is therefore termed the imperfect pairing (IP) approximation. The energy is determined by exploiting the connection between PP and a constrained coupled-cluster approach, and optimizing the orbitals to minimize the energy. We obtain results for some trial systems and find that, while a larger fraction of the correlation energy is recovered in IP than PP, the newer method has certain systematic limitations. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：575 / 580

页数：6

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