Efficiency of the algorithms for the calculation of Slater molecular integrals in polyatomic molecules.
The performances of the algorithms employed in a previously reported program for the calculation of integrals with Slater-type orbitals are examined. The integrals are classified in types and the efficiency (in terms of the ratio accuracy/cost) of the algorithm selected for each type is analyzed. These algorithms yield all the one- and two-center integrals (both one- and two-electron) with an accuracy of at least 12 decimal places and an average computational time of very few microseconds per integral. The algorithms for three- and four-center electron repulsion integrals, based on the discrete Gauss transform, have a computational cost that depends on the local symmetry of the molecule and the accuracy of the integrals, standard efficiency being in the range of eight decimal places in hundreds of microseconds.
Departamento de Química Física Aplicada, Facultad de Ciencias C-XIV, E-28049, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
J
J
Fernández Rico
R
R
López
I
I
Ema
G
G
Ramírez