https://doi.org/10.1051/epjconf/202022601009
Computing Four-Center Two-Electron Coulomb Integrals Using Exponential Transformations and Trapezoidal Rule
Campus Saint-Jean, University of Alberta,
8406, 91 Street,
Edmonton, Alberta
T6C 4G9,
Canada
★ e-mail: jlovrod@ualberta.ca
★★ e-mail: hsafouhi@ualberta.ca
Published online: 20 January 2020
The numerical evaluations of the four-center two-electron Coulomb integrals are among the most time-consuming computations involved in molecular electronic structure calculations. In the present paper we extend the double exponential (DE) transform method, previously developed for the numerical evaluation of threecenter one-electron molecular integrals [J. Lovrod, H. Safouhi, Molecular Physics (2019) DOI:10.1030/0026867.2019.1619854], to four-center two-electron integrals. The fast convergence properties analyzed in the numerical section illustrate the advantages of the new approach.
© The Authors, published by EDP Sciences, 2020
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
