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Resolutions of the Coulomb operator: VI. Computation of auxiliary integrals (1111.5387v5)
Published 23 Nov 2011 in physics.chem-ph
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.
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