An algorithm for the location of transition states

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
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Sprache:eng
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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
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container_end_page 395
container_issue 4
container_start_page 385
container_title Journal of computational chemistry
container_volume 7
creator Baker, Jon
description 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.
doi_str_mv 10.1002/jcc.540070402
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source Wiley Online Library Journals Frontfile Complete
subjects 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
title An algorithm for the location of transition states
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