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

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.

References in corpus (2)

• Long-range/short-range separation of the electron-electron interaction in density functional theory
• A density functional theory with correct long-range asymptotic behavior

Cited by in corpus (3)

• A Remarkable Identity Involving Bessel Functions
• An Exact Integral-to-Sum Relation for Products of Bessel Functions
• Basis sets and Coulomb resolutions in rotational coordinates