Calculation of One-Center Integrals in Parametric Methods using Simulated Annealing and Simplex Methods

摘要

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 accuately the experimental atomic excitation energies.