Author/Authors :
Magnasco، نويسنده , , Valerio and Casanova، نويسنده , , Massimo and Rapallo، نويسنده , , Arnaldo، نويسنده ,
Abstract :
Formulae and computer programs for evaluating two-centre molecular integrals over an STO basis in spheroidal coordinates are presented. A unified formula is obtained for the two-electron integrals. New formulae are suggested for the auxiliary functions that remarkably improve the accuracy and speed of calculation for high values of the quantum numbers n and l.
