An improvement of quantum parametric methods by using SGSA parameterization technique and new elementary parametric functionals | Zendy

Sánchez M. | Zendy; Oldenhof M. | Zendy; Freitez J. A. | Zendy; Mundim K. C. | Zendy; Ruette F. | Zendy

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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

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