Investigations of the CASE approximation using the optimal partition of the Coulomb operator

Abstract

A number of recently developed techniques for the computation of the Coulomb energy in O( N) work derive from the partitioning of 1/ r into short- and long-range components. Considering only the short-range component of this operator yields the Coulomb-attenuated Schrödinger equation (CASE). We examine the chemistry resulting from the combination of the CASE approximation with the optimal partition of the Coulomb operator.