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A quasi-Newton algorithm for first-order saddle-point location

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Summary

A new algorithm for the location of a transition-state structure on an energy hypersurface is proposed. The method is compared to three other quasi-Newton step calculations available in literature. Numerical results derived from several examples are compared to those obtained by the two algorithms implemented in the Gaussian package.

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Authors and Affiliations

  1. Centre d'Ingénierie des Protéines, Université de Liège, Institut de Chimie, B6, Sart Tilman, B-4000, (Liège 1), Belgium

    P. Culot, G. Dive & J. M. Ghuysen

  2. Department of Mathematics, Facultés Universitaires de Namur, Rempart de la Vierge, 8, B-5000, Namur, Belgium

    V. H. Nguyen

Authors
  1. P. Culot
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  2. G. Dive
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  3. V. H. Nguyen
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  4. J. M. Ghuysen
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Culot, P., Dive, G., Nguyen, V.H. et al. A quasi-Newton algorithm for first-order saddle-point location. Theoret. Chim. Acta 82, 189–205 (1992). https://doi.org/10.1007/BF01113251

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  • DOI: https://doi.org/10.1007/BF01113251

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