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
On the evaluation of two-centre molecular integrals over an STO basis
Rapallo A
1998
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 lFile in questo prodotto:
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