Gradients in valence bond theory

被引：36

作者：

Dijkstra, F ^{[1
]}

van Lenthe, JH ^{[1
]}

机构：

[1] Univ Utrecht, Debye Inst, Theoret Chem Grp, NL-3584 CH Utrecht, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 2000年 / 113卷 / 06期

关键词：

D O I：

10.1063/1.482021

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 gradient method for general valence bond wave functions is presented. The electronic energy is used as a Lagrange multiplier. The derivatives of the normalization and of the first- and second-order cofactors present in the energy expression have to be evaluated, giving rise to first-, second-, and third-order cofactors. This evaluation is done using an extension of methods described previously. The use of gradients is illustrated with some calculations on organic molecules, viz. ethene, 1, 4-butadiene, and benzene. (C) 2000 American Institute of Physics. [S0021-9606(00)31230-2].

引用

页码：2100 / 2108

页数：9

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