A gradient extremal walking algorithm

Poul Jørgensen; Hans Jørgen A. Jensen; Trygve Helgaker

doi:10.1007/BF00526650

A gradient extremal walking algorithm

Poul Jørgensen^*, Hans Jørgen A. Jensen, Trygve Helgaker

^*Corresponding author for this work

Department of Physics, Chemistry and Pharmacy

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

Gradient extremals define stream beds connecting stationary points on molecular potential energy surfaces. Using this concept we have developed an algorithm to determine transition states. We initiate walks at equilibrium geometries and follow the gradient extremals until a stationary point is reached. As an illustration we have investigated the mechanism for exchange of protons on carbon in methylenimine (H₂C=NH) using a multi-reference self-consistent-field wave function.

Original language	English
Journal	Theoretica Chimica Acta
Volume	73
Issue number	1
Pages (from-to)	55-65
Number of pages	11
ISSN	0040-5744
DOIs	https://doi.org/10.1007/BF00526650
Publication status	Published - 1. Jan 1988

Keywords

Gradient extremals
Potential energy surfaces
Reaction paths

Documents & Links

10.1007/BF00526650

Link to publication in Scopus

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