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Theoretica chimica acta

, Volume 84, Issue 6, pp 535–543 | Cite as

An algorithm for determining dynamically defined reaction paths (DDRP)

  • László L. Stachó
  • Miklós I. Bán
Article

Summary

A numerically stable and well-parallelizable curve variational algorithm is described for determining tangent curves of vector fields between two given stationary points. In particular, the method is suitable for finding reaction paths and saddle points on potential energy hypersurfaces (PHS). The stability of the procedure is illustrated by an artificial mathematical function, showing phases of following the reaction on the PHS.

Key words

Potential energy hypersurface Reaction path Saddle point IRC 

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Copyright information

© Springer-Verlag 1993

Authors and Affiliations

  • László L. Stachó
    • 1
  • Miklós I. Bán
    • 2
  1. 1.Bolyai InstituteJózsef Attila UniversitySzegedHungary
  2. 2.Institute of Physical ChemistryJózsef Attila UniversitySzegedHungary

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