Gradients in valence bond theory

Authors
Dijkstra, F van Lenthe, JH
Citation
F. Dijkstra et Jh. Van Lenthe, Gradients in valence bond theory, CHEM P LETT, 310(5-6), 1999, pp. 553-556
Citations number
19
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
310
Issue
5-6
Year of publication
1999
Pages
553 - 556
Database
ISI
SICI code
0009-2614(19990910)310:5-6<553:GIVBT>2.0.ZU;2-0
Abstract
A gradient method for very general valence bond (VB) wavefunctions is prese nted. This method introduces the electronic energy as a Lagrange multiplier , and evaluates the contributions of the derivatives of the normalisation a nd of the first- and second-order cofactors present in the VB energy expres sion. The correctness of the method is illustrated with classic and breathi ng-orbital VB calculations on the HF molecule. (C) 1999 Elsevier Science B. V. All rights reserved.