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arXiv · 1111.5387

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

Taweetham Limpanuparb·Joshua W. Hollett·Peter M. W. Gill
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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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Taweetham Limpanuparb, Joshua W. Hollett, Peter M. W. Gill. 2011-11-23. Resolutions of the Coulomb operator: VI. Computation of auxiliary integrals. https://doi.org/10.1063/1.3691829

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