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A new look at the reduced-gradient-following path |
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| Authors: | Ramon Crehuet Josep Maria Bofill Josep Maria Anglada |
| Institution: | (1) Institut d'Investigacions Químiques i Ambientals. C.I.D.–C.S.I.C., Jordi Girona Salgado 18-26, 08034 Barcelona, Catalunya, Spain, ES;(2) Departament de Química Orgànica and Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, Catalunya, Spain, ES |
| Abstract: | The mathematical structure of the reduced-gradient-following (RGF) path introduced by Quapp et al. (1988 J. Comput. Chem. 19:1087) is reviewed and analyzed. We report two new algorithms to evaluate the RGF path. The RGF path is also compared mathematically and computationally with the gradient extremals path. An example of the evaluation of the RGF path is also reported. Received: 21 May 2001 / Accepted: 27 September 2001 / Published online: 9 January 2002 |
| Keywords: | : Reaction path – Reduced-gradient-following path – Gradient extremals – Transition states – Turning points |
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