2016/04/18 by Caola, Michael J
#Chemical Physics (physics.chem-ph) #FOS: Physical sciences
paper · doi:10.48550/arxiv.1604.06054
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.