On the automatic restricted-step rational-function-optimization method

Citation
E. Besalu et Jm. Bofill, On the automatic restricted-step rational-function-optimization method, THEOR CH AC, 100(5-6), 1998, pp. 265-274
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
100
Issue
5-6
Year of publication
1998
Pages
265 - 274
Database
ISI
SICI code
1432-881X(199812)100:5-6<265:OTARRM>2.0.ZU;2-H
Abstract
The rational function optimization algorithm is one of the widely used meth ods to search stationary points on surfaces. However, one of the drawbacks of this method is the step reduction procedure to deal with the oversteppin g problem. We present and comment on a method such that the step obtained f rom the solution of the rational function equations possesses the desired c orrect length. The analysis and discussion of the method is mainly centered on the location and optimization of transition states.