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Start Over Author "Oldenhof M" Topic functional analysis
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1. An improvement of quantum parametric methods by using SGSA parameterization technique and new elementary parametric functionals.

Author

Sánchez, M., Oldenhof, M., Freitez, J. A., Mundim, K. C., and Ruette, F.

Subjects
*QUANTUM chemistry, *PHYSICAL & theoretical chemistry, *QUANTUM theory, *SIMULATED annealing, *FUNCTIONAL analysis, *COMBINATORIAL optimization
Abstract

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 C&bond;C, C&bond;H, and H&bond;H 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 [ABSTRACT FROM AUTHOR]

Published
2010
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