General expressions of molecular multicenter integrals for Slater‐type orbitals

Abstract

AbstractEmploying Fourier‐transform technique, this work derives the molecular multicenter integrals for the modified Slater‐type orbitals (STOs) with arbitrary principal and angular quantum numbers, in which the spherical harmonics parts are the homogeneous solutions of original STOs. The integrands include spherical Bessel functions and associated Legendre functions. One‐electron three‐center nuclear attraction integral and two‐electron four‐center Coulomb repulsion integral are presented as numerical integrations in two dimensions and three dimensions, respectively. A simple Python script is provided to run the formulas. The correctness and computational efficiency of the script have been verified.