Locating transition states
- 15 March 1984
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 80 (6) , 2464-2475
- https://doi.org/10.1063/1.446996
Abstract
A previously reported method for locating saddle points on multidimensional surfaces by a combination of aspects of the conjugate gradients method and the quasi‐Newton minimization method is now described with modifications to make it more robust. A number of model potentials from the literature and some ab initio molecular potential energy surfaces are used for test and comparison purposes.Keywords
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