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On the automatic restricted-step rational-function-optimization method |
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| Authors: | Emili Besalú Josep Maria Bofill |
| Affiliation: | (1) Institut de Química Computacional i Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Catalunya, Spain, ES;(2) Departament de Química Orgànica, Universitat de Barcelona, Marti i Franquès 1, E-08028 Barcelona, Catalunya, Spain, ES |
| 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. Received: 18 June 1998 / Accepted: 17 September 1998 / Published online: 23 November 1998 |
| Keywords: | : Rational function optimization method Molecular geometry optimization Transition state geometry optimization Restricted step algorithm Augmented Hessian algorithm |
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