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Calculation of one‐center integrals in parametric methods using simulated annealing and simplex methods
Author(s) -
Ruette F.,
Sánchez M.,
Mendoza C.,
Sierraalta A.,
Martorell G.,
González C.
Publication year - 2003
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.10718
Subject(s) - parameterized complexity , simplex , excitation , parametric statistics , simulated annealing , center (category theory) , physics , statistical physics , computational physics , computational chemistry , mathematics , chemistry , quantum mechanics , algorithm , geometry , statistics , crystallography
A methodology to compute the one‐center integrals required for molecular calculations in parametric methods is presented. It is based on the simulated annealing technique combined with the simplex method, which are used to calculate parameterized one‐center integrals in atomic systems. It is found that for an adequate selection of electronic states it is possible to obtain a set of parameters that reproduce accurately the experimental atomic excitation energies. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004