Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]

TL;DR

This paper extends and refines a distance-dependent estimator for Coulomb integrals over Gaussian basis functions, improving its applicability to two-center cases and contracted Gaussians.

Contribution

It introduces an extension of the existing estimator to two-center integrals and proposes modifications for contracted and concentric Gaussian cases.

Findings

Enhanced estimator for two-center Coulomb integrals

Improved accuracy for contracted Gaussian functions

Maintains efficiency in integral screening

Abstract

We extend the tight distance-dependent estimator proposed by Hollman et al. [J. Chem. Phys. 142, 154106 (2015)] for the three-center Coulomb integrals over Gaussian atomic orbitals to handle the two-center case. We also propose minor modifications of the original three-center estimator for the case of contracted ket Gaussians and concentric bra Gaussians.