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Theoretical Chemistry Accounts

, Volume 107, Issue 3, pp 147–153 | Cite as

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
Regular article

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.

Key words: Quantum mechanical/molecular mechanical stationary points location – Modified Broyden–Fletcher–Goldfarg–Shanno – Rational function optimization methods – Update Hessian matrix formula 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2002

Authors and Affiliations

  • Xavier Prat-Resina
    • 1
  • Mireia Garcia-Viloca
    • 1
  • Gerald Monard
    • 2
  • Angels González-Lafont
    • 1
  • José M. Lluch
    • 1
  • Josep Maria Bofill
    • 3
  • Josep Maria Anglada
    • 4
  1. 1.Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, SpainES
  2. 2.Groupede Chimie et Biochimie Théorique, Université Henri Poincaré– Nancy I, UMR 7565, Faculté des Sciences – B.P. 239, 54506 Vandoeuvre-lès-Nancy, FranceFR
  3. 3.Departament de Química Orgànica and Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, SpainES
  4. 4.Institut d'Investigacions Químiques i Ambientals, C.I.D.–C.S.I.C., Jordi Girona Salgado 18–26, 08034 Barcelona, SpainES

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