An algorithm for the location of transition states

An algorithm for locating transition states designed for use in the ab initio program package GAUSSIAN 82 is presented. It is capable of locating transition states even if started in the wrong region of the energy surface, and, by incorporating the ideas on hessian mode following due to Cerjan and M...

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Veröffentlicht in:	Journal of computational chemistry 1986-08, Vol.7 (4), p.385-395
1. Verfasser:	Baker, Jon
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular collision processes and interactions Atomic and molecular physics Exact sciences and technology Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Physics
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	An algorithm for locating transition states designed for use in the ab initio program package GAUSSIAN 82 is presented. It is capable of locating transition states even if started in the wrong region of the energy surface, and, by incorporating the ideas on hessian mode following due to Cerjan and Miller, can locate transition states for alternative rearrangement/dissociation reactions from the same initial starting point. It can also be used to locate minima.
ISSN:	0192-8651 1096-987X
DOI:	10.1002/jcc.540070402