Authors
Citation
A. Willetts et Nc. Handy, DYNAMIC OPTIMIZATION OF MOLECULAR WAVE-FUNCTIONS AND GEOMETRIES, Chemical physics letters, 227(1-2), 1994, pp. 194-200
Citations number
36
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
227
Issue
1-2
Year of publication
1994
Pages
194 - 200
Database
ISI
SICI code
0009-2614(1994)227:1-2<194:DOOMWA>2.0.ZU;2-V
Abstract
The aim of this work is, commencing from an arbitrary starting point,
to locate regions near minima on the molecular ab initio potential ene
rgy surface. We work within the self-consistent field approximation. W
e use the method of dynamic evolution to optimise the geometry and the
molecular wavefunction, which is itself optimised at every nuclear st
ep. Examples are given for small and medium sized molecules.