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On the computation of stationary points on potential energy hypersurfaces

✍ Scribed by Wolfgang Kliesch; Klaus Schenk; Dietmar Heidrich; Holger Dachsel

Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 740 KB
Volume: 9
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540090803

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✦ Synopsis

In this article, a modification of a procedure proposed by Zirrilli et al. for solving nonlinear equations is presented. The method permits the computation of minima and saddle points of energy functionals. The Muller-Brown test potential and the quantum chemical description of some proton transfer reactions are given as examples.

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