Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent

被引：250

作者：

Krylov, AI ^{[1
]}

机构：

[1] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 350卷 / 5-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(01)01316-1

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 new formulation of the configuration interaction (CI) method is presented. It is based on the recently introduced spin-flip (SF) approach. SF-Cl target states are described as spin-flipping excitations from the reference Hartree-Fock high-spin, e.g., M-s = 1 (\alphaalpha>), determinant. The resulting model is both variational and size-consistent. Moreover, the SF-CI model can describe within a single-reference formalism some inherently multi-reference situations, such as single bond-breaking and diradicals. Initial benchmarks for the SF-CI model with single and double substitutions (SF-CISD) are presented. (C) 2001 Published by Elsevier Science B.V.

引用

页码：522 / 530

页数：9

共 24 条

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