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A gradient extremal walking algorithm

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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.

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Author notes

  1. Poul Jørgensen, Hans Jørgen A. Jensen & Trygve Helgaker

    Present address: Department of Chemistry, University of Aarhus, DK-8000, Aarhus C, Denmark

Authors and Affiliations

  1. Department of Chemistry, University of Minnesota, 55455, Minneapolis, MN, USA

    Poul Jørgensen & Hans Jørgen A. Jensen

  2. Institute for Mathematics and its Applications, Department of Chemistry, Minnesota Supercomputer Institute, University of Minnesota, 55455, Minneapolis, MN, USA

    Trygve Helgaker

Authors
  1. Poul Jørgensen
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  2. Hans Jørgen A. Jensen
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  3. Trygve Helgaker
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Jørgensen, P., Jensen, H.J.A. & Helgaker, T. A gradient extremal walking algorithm. Theoret. Chim. Acta 73, 55–65 (1988). https://doi.org/10.1007/BF00526650

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  • DOI: https://doi.org/10.1007/BF00526650

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