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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/153897
Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics
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The system of ordinary differential equations for the method of the gentlest ascent dynamics (GAD) is tested to determine the saddle points of the potential energy surface of some molecules. The method has been proposed earlier [E and Zhou in Nonlinearity 24:1831 (2011)]. We additionally use the metric of curvilinear internal coordinates. By a number of examples, we explain the possibilities of a GAD curve; it can find the transition state of interest by a gentlest ascent, directly or indirectly, or not. A GAD curve can be a model of a reaction path, if it does not contain a turning point for the energy. We further discuss generalized GAD formulas for the search of saddle points of a higher index. We calculate diverse examples.
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QUAPP, Wolfgang and BOFILL I VILLÀ, Josep M. Locating saddle points of any index on potential energy surfaces by the generalized gentlest ascent dynamics. Theoretical Chemistry Accounts. 2014. Vol. 133, num. 1510. ISSN 1432-881X. [consulted: 13 of October of 2026]. Available at: https://hdl.handle.net/2445/153897