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Article
Algorithms and Accuracy Requirements for Computing Reaction Paths by the Method of Steepest Descent
Journal of Physical Chemistry (1988)
  • Bruce C. Garrett
  • Michael J. Redmon
  • Rozeanne Steckler, University of Minnesota - Twin Cities
  • Donald G. Truhlar, University of Minnesota - Twin Cities
  • Kim K. Baldridge
  • David Bartol
  • Michael W. Schmidt
  • Mark S. Gordon
Abstract

We present several algorithms for computing minimum energy reaction paths by the method of steepest descents of the potential energy and for interpolating reaction-path potentials. The algorithms are suited for use with global analytic potential surfaces or ab initio calculations of energies and gradients. The efficiencies of the various algorithms are demonstrated and compared by applications to several test cases.

Disciplines
Publication Date
March, 1988
Publisher Statement
Reprinted (adapted) with permission from Journal of Physical Chemistry 92 (1988): 1476, doi:10.1021/j100317a022. Copyright 1988 American Chemical Society.
Citation Information
Bruce C. Garrett, Michael J. Redmon, Rozeanne Steckler, Donald G. Truhlar, et al.. "Algorithms and Accuracy Requirements for Computing Reaction Paths by the Method of Steepest Descent" Journal of Physical Chemistry Vol. 92 Iss. 6 (1988)
Available at: http://works.bepress.com/mark_gordon/67/