Direct evaluation of overlap integrals between Slater-type-orbitals
Chemical Physics
2016-04-21 v1
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.
Cite
@article{arxiv.1604.06054,
title = {Direct evaluation of overlap integrals between Slater-type-orbitals},
author = {Michael J Caola},
journal= {arXiv preprint arXiv:1604.06054},
year = {2016}
}