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

摘要

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, BeH2, H2O, NH3, HCHO, CH4, CH, NH, CH2, NH2, OH and O-2 molecules using minimal, double-zeta, triple-zeta and with polarization basis sets. (C) 2006 Wiley Periodicals, Inc.