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Resolutions of the Coulomb operator: VI. Computation of auxiliary integrals

Limpanuparb, Taweetham; Hollett, Joshua W.; Gill, Peter M. W.


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.

CollectionsANU Research Publications
Date published: 2012-03-08
Type: Journal article
Source: Journal of Chemical Physics
DOI: 10.1063/1.3691829


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