Developments in multicenter molecular integrals over STOs using expansions in spherical harmonics

The strategy of using expansions in spherical harmonics of displaced Slater‐type orbitals for the evaluation of multicenter molecular integrals is reviewed and projected. Our Löwdin α–function method is augmented by computer algebra and C, E, and F matrices with rational elements. This permits exact evaluations of each term in an infinite sum using a commercial computer algebra program to investigate the three‐center nuclear attraction integral. Each term (harmonic potential) is important for proposed use in numerical evaluations of multicenter integrals. © 1994 John Wiley & Sons, Inc.