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arxiv: 1111.5387 · v5 · pith:B3BEMKZXnew · submitted 2011-11-23 · ⚛️ physics.chem-ph

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

classification ⚛️ physics.chem-ph
keywords auxiliaryintegralscomputationcoulomboperatorsresolutionsalgorithmangular
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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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