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An improvement of quantum parametric methods by using SGSA parameterization technique and new elementary parametric functionals.
In: International Journal of Quantum Chemistry, Jg. 110 (2010-03-01), Heft 3, S. 755-764
Online
academicJournal
Zugriff:
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]
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 [ABSTRACT FROM AUTHOR]
Titel: |
An improvement of quantum parametric methods by using SGSA parameterization technique and new elementary parametric functionals.
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Autor/in / Beteiligte Person: | Sánchez, M. ; Oldenhof, M. ; Freitez, J. A. ; Mundim, K. C. ; Ruette, F. |
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Zeitschrift: | International Journal of Quantum Chemistry, Jg. 110 (2010-03-01), Heft 3, S. 755-764 |
Veröffentlichung: | 2010 |
Medientyp: | academicJournal |
ISSN: | 0020-7608 (print) |
DOI: | 10.1002/qua.22247 |
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