THEORY OF RELAXED DENSITY-MATRICES - APPLICATION TO 2ND-ORDER RESPONSE PROPERTIES

被引：10

作者：

CYBULSKI, SM

BISHOP, DM

机构：

[1] Department of Chemistry, University of Ottawa, Ottawa

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1994年 / 49卷 / 04期

关键词：

D O I：

10.1002/qua.560490405

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：

The evaluation of second derivatives of the electronic energy for nonvariational wave functions using an energy functional is discussed. It is shown that, in certain cases, the formation of the first-order relaxed density matrix leads to an efficient algorithm for the calculation of second-order response properties. Detailed formulas are given for second-order Moller-Plesset perturbation theory. (C) 1994 John Wiley & Sons, Inc.

引用

页码：371 / 381

页数：11

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