ISSN:
1432-2234
Keywords:
Key words: Rational function optimization method
;
Molecular geometry optimization
;
Transition state geometry optimization
;
Restricted step algorithm
;
Augmented Hessian algorithm
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. The rational function optimization algorithm is one of the widely used methods to search stationary points on surfaces. However, one of the drawbacks of this method is the step reduction procedure to deal with the overstepping problem. We present and comment on a method such that the step obtained from the solution of the rational function equations possesses the desired correct length. The analysis and discussion of the method is mainly centered on the location and optimization of transition states.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050387
Permalink
