|
|||||
|
|
The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface |
|
| Authors: | Xavier Prat-Resina Mireia Garcia-Viloca Gerald Monard Angels González-Lafont José M. Lluch Josep Maria Bofill Josep Maria Anglada |
| Affiliation: | (1) Departament de Química, Universitat Autònoma de Barcelona, 08193 Bellaterra, Barcelona, Spain, ES;(2) Groupede Chimie et Biochimie Théorique, Université Henri Poincaré– Nancy I, UMR 7565, Faculté des Sciences – B.P. 239, 54506 Vandoeuvre-lès-Nancy, France, FR;(3) Departament de Química Orgànica and Centre Especial de Recerca en Química Teòrica, Universitat de Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain, ES;(4) Institut d'Investigacions Químiques i Ambientals, C.I.D.–C.S.I.C., Jordi Girona Salgado 18–26, 08034 Barcelona, Spain, ES |
| 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. Received: 16 July 2001 / Accepted: 9 October 2001 / Published online: 9 January 2002 |
| Keywords: | : Quantum mechanical/molecular mechanical stationary points location – Modified Broyden– Fletcher– Goldfarg– Shanno – Rational function optimization methods – Update Hessian matrix formula |
| 本文献已被 SpringerLink 等数据库收录！ | |