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Symbolic calculation of auxiliary functions for molecular integrals over slater orbitals

✍ Scribed by Michael P. Barnett

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 211 KB
Volume: 76
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)76:3<464::aid-qua15>3.0.co;2-e

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✦ Synopsis

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.

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