Resolutions of the Coulomb operator: VI. Computation of auxiliary integrals
Chemical Physics
2013-01-10 v5
Abstract
We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb and long-range Ewald operators) are employed in quantum chemical calculations. We derive a recurrence relation that facilitates the generation of auxiliary integrals for Gaussian basis functions of arbitrary angular momentum and propose a near-optimal algorithm for its use.
Keywords
Cite
@article{arxiv.1111.5387,
title = {Resolutions of the Coulomb operator: VI. Computation of auxiliary integrals},
author = {Taweetham Limpanuparb and Joshua W. Hollett and Peter M. W. Gill},
journal= {arXiv preprint arXiv:1111.5387},
year = {2013}
}