Abstract
Using integral representation of the product of reduced Bessel functions (RBF) specified on different centers and a new generalized integral identity for RBF one can prove that the 4-center integral of Coulomb repulsion in an exponential type AO basis may be expressed as a three-dimensional integral over the volume of a cube with an edge 1. A new method of calculating the multicenter matrix elements of quantum chemistry in an exponential AO basis is suggested based on this representation. Numerical calculations of a number of multicenter integrals using this algorithm illustrate the efficiency of the method.
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