An algorithm for the location of transition states
- 1 August 1986
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 7 (4) , 385-395
- https://doi.org/10.1002/jcc.540070402
Abstract
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.Keywords
This publication has 15 references indexed in Scilit:
- Search for stationary points on surfacesThe Journal of Physical Chemistry, 1985
- Estimating the hessian for gradient-type geometry optimizationsTheoretical Chemistry Accounts, 1984
- A theoretical approach to gas-phase ion chemistryPublished by Walter de Gruyter GmbH ,1984
- Walking on potential energy surfacesThe Journal of Physical Chemistry, 1983
- On the structures and relative energies of CH3F⨥ isomersChemical Physics Letters, 1982
- Optimization of equilibrium geometries and transition structuresJournal of Computational Chemistry, 1982
- Energy gradient in a multi-configurational SCF formalism and its application to geometry optimization of trimethylene diradicalsChemical Physics Letters, 1979
- Location of saddle points and minimum energy paths by a constrained simplex optimization procedureTheoretical Chemistry Accounts, 1979
- On the calculation of transition statesChemical Physics Letters, 1975
- Recent advances in unconstrained optimizationMathematical Programming, 1971