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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.

Computing Four-Center Two-Electron Coulomb Integrals Using Exponential Transformations and Trapezoidal Rule