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A gradient-only algorithm for tracing a reaction path uphill to the saddle of a potential energy surface

✍ Scribed by Wolfgang Quapp

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 493 KB
Volume: 253
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00255-2

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✦ Synopsis

We propose a procedure to follow the weakest ascent along a valley using gradient-only calculations. The device allows one to search for saddles starting somewhere near a minimum provided that the saddle is connected with the minimum by a valley. We define a local criterion for a minimum energy path by comparison of gradients. The algorithm is a predictor-corrector method using two parameters: step length and tolerance. There is no need for a guess of the saddle point region. We calculate valley pathways on 2D test examples, on the HCN surface, and on a 12D potential of an argon 4-cluster.

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