Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent

Bruce C. Garrett, Michael J. Redmon, Rozeanne Steckler, Donald G. Truhlar, Kim K. Baldridge, David Bartol, Michael W. Schmidt, Mark S. Gordon

Research output: Contribution to journalArticlepeer-review

189 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1476-1488
Number of pages13
JournalJournal of physical chemistry
Volume92
Issue number6
DOIs
StatePublished - 1988

Fingerprint

Dive into the research topics of 'Algorithms and accuracy requirements for computing reaction paths by the method of steepest descent'. Together they form a unique fingerprint.

Cite this