Strategies for an efficient implementation of the Gauss-Bessel quadrature for the evaluation of multicenter integral over STFs.
In a previous work, a new Gauss quadrature was introduced with a view to evaluate multicenter integrals over Slater-type functions efficiently. The complexity analysis of the new approach, carried out using the three-center nuclear integral as a case study, has shown that for low-order polynomials its efficiency is comparable to the SD. The latter was developed in connection with multi-center integrals evaluated by means of the Fourier transform of B functions. In this work we investigate the numerical properties of the Gauss-Bessel quadrature and devise strategies for an efficient implementation of the numerical algorithms for the evaluation of multi-center integrals in the framework of the Gaussian transform/Gauss-Bessel approach. The success of these strategies are essential to elaborate a fast and reliable algorithm for the evaluation of multi-center integrals over STFs.
Duret
Stefan
S
Campus Saint Jean, University of Alberta, 8406 - 91 Street, Edmonton, T6C 4G9, Canada.
Bouferguene
Ahmed
A
Safouhi
Hassan
H