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Frank Jensen

Locating transition structures by mode following. A comparison of six methods on the Ar Lennard-Jones potential

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Six different methods for walking from a minimum on a potential energy surface to a transition structure are tested on the Lennard-Jones surface for a cluster of eight argon atoms. The six methods consist of two Newton-Raphson-type algorithms using augmented Hessians, two methods for following gradient extremals, one following the intrinsic reaction coordinate on the image potential, and a constrained optimization technique. Only if the lowest mode of a given symmetry is followed can these methods locate transition structures in a stable manner. Optimizations along the higher modes display erratic or no convergence. The analysis shows that this is due to two factors: Hessian eigenvectors in general provide a poor direction for the uphill walk, and the presence of bifurcations along the path.
Original languageEnglish
JournalJournal of Chemical Physics
Volume102
Issue17
Pages (from-to)6706-6718
Number of pages13
ISSN0021-9606
DOIs
Publication statusPublished - 1995
Externally publishedYes

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