Symbolic calculation of auxiliary functions for molecular integrals over slater orbitals

Abstract

Symbolic calculation is applied to the evaluation of molecular integrals over Slater orbitals (STOs). A recurrence scheme is developed for some new auxiliary functions that facilitate this work. Closed expressions are developed independently for use in spot checks. A table of formulas for the individual functions has been constructed and made available on-line. Applications are discussed. The derivations and tabulations were performed mechanically in runs that produced both the original typeset account of this study and more detailed documentation without manual transcription. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 464–472, 2000