A gradient extremal walking algorithm

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

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-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 languageEnglish
JournalTheoretica Chimica Acta
Volume73
Issue number1
Pages (from-to)55-65
Number of pages11
ISSN0040-5744
DOIs
Publication statusPublished - 1. Jan 1988

Keywords

  • Gradient extremals
  • Potential energy surfaces
  • Reaction paths

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