GSA algorithm applied to electronic structure II: UHF‐GSA method

Abstract

Abstract In this paper we propose a stochastic algorithm to investigate the real unrestricted Hartree–Fock problem. The approach is based on a global optimization method, the Generalized Simulated Annealing. The main characteristic of this method is that it enables the mapping of the electronic hyper‐surface in such a way as to guarantee that the absolute minimum of the functional in focus will be achieved. We tested this methodology by determining the Hartree–Fock ground‐state of the H 2 , LiH, BH, CH + , OH − , FH, CO, N 2 , BeH 2 , H 2 O, NH 3 , HCHO, CH 4 , CH, NH, CH 2 , NH 2 , OH and O 2 molecules using minimal, double‐zeta, triple‐zeta and with polarization basis sets. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006