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Developments in Multicenter Molecular Integrals over STOs Using Expansions in Spherical Harmonics

H. Jones
Journal / Anthology

International Journal of Quantum Chemistry
Year: 1994
Volume: 51
Page range: 417-423

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 Lwdin alpha-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.

*Science > Chemistry