Resolutions of the Coulomb operator: VI. Computation of auxiliary integrals
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.
|Collections||ANU Research Publications|
|Source:||Journal of Chemical Physics|
|01_Limpanuparb_Resolutions_of_the_Coulomb_2012.pdf||384.57 kB||Adobe PDF|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.