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

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

2011-11-23

arxiv.org/abs/1111.5387v4

J. Chem. Phys. 136, 104102 (2012)

Physics

Chemical Physics

Scientific paper

10.1063/1.3691829

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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