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Following Gradient Extremal Paths

H. Schlegel
Journal / Anthology

Theoretica Chimica Acta
Year: 1992
Volume: 83
Page range: 15-20

For any point on a gradient extremal path, the gradient is an eigenvector of the hessian. Two new methods for following the gradient extremal path are presented. The first greatly reduces the number of second derivative calculations needed by using a modified updating scheme for the hessian. The second method follows the gradient extremal using only the gradient, avoiding the hessian evaluation entirely. The latter algorithm makes it possible to use gradient extremals to explore energy surfaces at higher levels of theory for which analytical hessians are not available.

*Science > Chemistry