Molecular integrals over Gaussian-type geminal basis functions

Abstract.

We present formulas for the evaluation of molecular integrals over basis functions with an explicit Gaussian dependence on interelectronic coordinates. These formulas use expansions in Hermite Gaussian functions and represent an extension to the work of McMurchie and Davidson to two-electron basis functions. Integrals that depend on the coordinates of up to four electrons are discussed explicitly. A key feature of this approach is that it allows full exploitation of the shell structure of the orbital part of the basis.