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.
Similar content being viewed by others
Author information
Authors and Affiliations
Additional information
Received: 16 July 2001 / Accepted: 9 October 2001 / Published online: 9 January 2002
Rights and permissions
About this article
Cite this article
Prat-Resina, X., Garcia-Viloca, M., Monard, G. et al. The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface. Theor Chem Acc 107, 147–153 (2002). https://doi.org/10.1007/s00214-001-0308-8
Issue Date:
DOI: https://doi.org/10.1007/s00214-001-0308-8