The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface

Xavier Prat-Resina, Mireia Garcia-Viloca, Gerald Monard, Angels González-Lafont, José M. Lluch, Josep Maria Bofill, Josep Maria Anglada

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

We propose a methodology to locate stationary points on a quantum mechanical/molecular mechanical potential-energy surface. This algorithm is based on a suitable approximation of an initial full Hessian matrix, either a modified Broyden-Fletcher-Goldfarg-Shanno or a Powell update formula for the location of, respectively, a minimum or a transition state, and the so-called rational function optimization. The latter avoids the Hessian matrix inversion required by a quasi-Newton-Raphson method. Some examples are presented and analyzed.

Original languageEnglish (US)
Pages (from-to)147-153
Number of pages7
JournalTheoretical Chemistry Accounts
Volume107
Issue number3
DOIs
StatePublished - Dec 1 2002
Externally publishedYes

Keywords

  • Fletcher-Goldfarg-Shanno
  • Modified Broyden
  • Quantum mechanical/molecular mechanical stationary points location
  • Rational function optimization methods
  • Update Hessian matrix formula

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