Four-center integrals for Gaussian and exponential functions

摘要

The shift operator technique is used for deriving, in a unified manner, the master formulas for the four-center repulsion integrals involving Gaussian (GTO), Slater (STO), and Bessel (BTO) basis functions. Moreover, for the two classes of exponential-type functions (ETO), i.e., STO and BTO, we give the expressions corresponding to both the Gauss and Fourier transforms. From the comparison of the master formulas of GTO and ETO, we conclude that ETO can perform more efficiently than GTO, and we remark the points where the effort must be focused to carry out this possibility. (C) 2001 John Wiley & Sons, Inc. [References: 56]