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An improvement of quantum parametric methods by using SGSA parameterization technique and new elementary parametric functionals
Author(s) -
Sánchez M.,
Oldenhof M.,
Freitez J. A.,
Mundim K. C.,
Ruette F.
Publication year - 2009
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.22247
Subject(s) - mindo , parametric statistics , simulated annealing , quantum , molecule , computational chemistry , chemistry , set (abstract data type) , quantum chemistry , mathematics , statistical physics , quantum mechanics , physics , algorithm , computer science , statistics , supramolecular chemistry , programming language
A systematic improvement of parametric quantum methods (PQM) is performed by considering: (a) a new application of parameterization procedure to PQMs and (b) novel parametric functionals based on properties of elementary parametric functionals (EPF) [Ruette et al., Int J Quantum Chem 2008, 108, 1831]. Parameterization was carried out by using the simplified generalized simulated annealing (SGSA) method in the CATIVIC program. This code has been parallelized and comparison with MOPAC/2007 (PM6) and MINDO/SR was performed for a set of molecules with CC, CH, and HH bonds. Results showed better accuracy than MINDO/SR and MOPAC‐2007 for a selected trial set of molecules. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010