Applied Mathematics

Volume 3, Issue 10 (October 2012)

ISSN Print: 2152-7385   ISSN Online: 2152-7393

Google-based Impact Factor: 0.58  Citations  

Optimization of Geometry at Hartree-Fock level Using the Generalized Simulated Annealing

HTML  Download Download as PDF (Size: 272KB)  PP. 1526-1531  
DOI: 10.4236/am.2012.330212    5,678 Downloads   8,414 Views  Citations


This work presents a procedure to optimize the molecular geometry at the Hartree-Fock level, based on a global opti-mization method—the Generalized Simulated Annealing. The main characteristic of this methodology is that, at least in principle, it enables the mapping of the energy hypersurface as to guarantee the achievement of the absolute minimum. This method does not use expansions of the energy, nor of its derivates, in terms of the conformation variables. Distinctly, it performs a direct optimization of the total Hartree-Fock energy through a stochastic strategy. The algorithm was tested by determining the Hartree-Fock ground state and optimum geometries of the H2, LiH, BH, Li2, CH+, OH?, FH, CO, CH, NH, OH and O2 systems. The convergence of our algorithm is totally independent of the initial point and do not require any previous specification of the orbital occupancies.

Share and Cite:

L. Malbouisson, A. Sobrinho, M. Nascimento and M. Andrade, "Optimization of Geometry at Hartree-Fock level Using the Generalized Simulated Annealing," Applied Mathematics, Vol. 3 No. 10A, 2012, pp. 1526-1531. doi: 10.4236/am.2012.330212.

Copyright © 2023 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.