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



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



Journal of Chemical Physics 136(10): 104102



We discuss the efficient computation of the auxiliary integrals that arise when resolutions of two-electron operators (specifically, the Coulomb operator [T. Limpanuparb, A. T. B. Gilbert, and P. M. W. Gill, J. Chem. Theory Comput. 7, 830 (2011)] and the long-range Ewald operator [T. Limpanuparb and P. M. W. Gill, J. Chem. Theory Comput. 7, 2353 (2011)]) 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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Accession: 055523214

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PMID: 22423823

DOI: 10.1063/1.3691829


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