Recurrence Relations for Four-Electron Integrals Over Gaussian Basis Functions

Abstract

In the spirit of the Head-Gordon–Pople algorithm, we report vertical, transfer, and horizontal recurrence relations for the efficient and accurate computation of four-electron integrals over Gaussian basis functions. Our recursive approach is a generalization of our algorithm for three-electron integrals (Barca et al., 2016). The RRs derived in the present study can be applied to a general class of multiplicative four-electron operators. In particular, we consider various types of four-electron integrals that may arise in explicitly correlated F12 methods. Show more