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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 a minor modification of the original three-center estimator for the case of contracted ket Gaussians.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

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