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 2O, 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.
Universidade Federal do Rio de Janeiro (UFRJ). Instituto de Fisica. Fragmentation of Valence and Core−Shell (Cl 2p) Excited C 2 Cl 4 Molecule.
© 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006.