Comparative Analysis of Simulated Annealing (SA) and Simplified Generalized SA (SGSA) for Estimation Optimal of Parametric Functional in CATIVIC

Journal Article · Thu Aug 13 00:00:00 EDT 2009 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.3225330· OSTI ID:21317001

Freitez, Juan A ^[1]; Sanchez, Morella; Ruette, Fernando ^[2]

---

1. Centro de Investigacion de Procesos, UNEXPO, Barquisimeto, Edo. Lara, Venezuela, Zip 3001 (Venezuela, Bolivarian Republic of)
2. Laboratorio de Quimica Computacional, Centro de Quimica, Instituto Venezolano de Investigaciones Cientificas, Apartado 21827, Caracas, 1020-A (Venezuela, Bolivarian Republic of)

Application of simulated annealing (SA) and simplified GSA (SGSA) techniques for parameter optimization of parametric quantum chemistry method (CATIVIC) was performed. A set of organic molecules were selected for test these techniques. Comparison of the algorithms was carried out for error function minimization with respect to experimental values. Results show that SGSA is more efficient than SA with respect to computer time. Accuracy is similar in both methods; however, there are important differences in the final set of parameters.

• OSTI ID: 21317001
• Journal Information: AIP Conference Proceedings, Vol. 1148, Issue 1; Conference: ICCMSE 2008: International conference on computational methods in sciences and engineering 2008, Hersonissos, Crete (Greece), 25-30 Sep 2008; Other Information: DOI: 10.1063/1.3225330; (c) 2009 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
ATOMIC CLUSTERS
BINDING ENERGY
CALCULATION METHODS
COMPARATIVE EVALUATIONS
COMPUTERIZED SIMULATION
MINIMIZATION
MOLECULAR STRUCTURE
MOLECULES