On the importance of third- and fourth-order corrections in multi-reference Moller-Plesset theory

被引：12

作者：

Grimme, S ^{[1
]}

Parac, M ^{[1
]}

Waletzke, M ^{[1
]}

机构：

[1] Univ Munster, Inst Organ Chem, D-48149 Munster, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 334卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(00)01408-1

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：

An implementation and applications of an approximate fourth-order multi-reference Moller-Plesset theory restricted to single and double excitations (MR-MP4(SD)) are presented. The results for small full CI benchmark systems indicate a substantial improvement compared to MR-MP2 and MR-MP3 treatments. For larger molecules we propose a configuration selection procedure to keep the size of the expansion spaces within the limits of personal computer capabilities. As typical applications we consider vertical excitation energies of unsaturated organic molecules (up to 66 correlated electrons) and reaction energies invoking biradicals. It is found that the systematic under(over)estimation of relative energies of open- Versus closed-shell states at MR-MP2(MR-MP3) levels is in most cases corrected at fourth-order. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：99 / 106

页数：8

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