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

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 H₂, LiH, BH, CH⁺, OH⁻, FH, CO, N₂, BeH₂, H₂O, NH₃, HCHO, CH₄, CH, NH, CH₂, NH₂, OH and O₂ molecules using minimal, double-zeta, triple-zeta and with polarization basis sets. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006