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GSA algorithm applied to electronic structure II: UHF‐GSA method
Author(s) -
Dias De Andrade Micael,
Nascimento Marco,
Mundim Kleber,
Malbouisson Luiz
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21080
Subject(s) - simulated annealing , chemistry , ultra high frequency , electronic structure , algorithm , ground state , hartree–fock method , quantum , molecule , fock space , polarization (electrochemistry) , computational chemistry , atomic physics , mathematics , physics , quantum mechanics , computer science , telecommunications
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