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arXiv · 1604.06054

Direct evaluation of overlap integrals between Slater-type-orbitals

Michael J Caola
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Abstract

We derive direct single-stage numerical evaluation of the electronic overlap integral between arbitrary atomic orbitals (including STOs). Integration is over cartesian co-ordinates, and replaces previous sums over 'special' functions. The results, in Mathematica 10 and Maple 18, agree with the literature to 8 digits. We briefly discuss possible use in quantum chemistry, including accuracy, algorithmic suitability and operating-system machine-implementation as an intrinsic function.

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Michael J Caola. 2016-04-18. Direct evaluation of overlap integrals between Slater-type-orbitals. https://arxiv.org/abs/1604.06054

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