COMPUTATION OF MULTICENTER NUCLEAR-ATTRACTION INTEGRALS OF INTEGER AND NONINTEGER n SLATER ORBITALS USING AUXILIARY FUNCTIONS

Abstract

A unified treatment of multicenter nuclear-attraction integrals with integer n and noninteger n* Slater-type orbitals (ISTOs and NISTOs) is described. Using different sets of series expansion formulas for NISTOs and their two-center distributions in terms of ISTOs at a displaced center obtained by one of the authors, the three-center nuclear-attraction integrals over NISTOs are expressed through the products of overlap and two-center nuclear-attraction integrals. The two-center overlap and nuclear-attraction integrals are calculated by the use of well-known auxiliary functions A σ and B k . Accuracy of the computer results is quite high for quantum numbers, screening constants, and location of orbitals.