Abstract

With the help of addition theorems for complete orthonormal sets of Ψα-ETOs in momentum space (α = 1,0,−1,−2,...) introduced by the author, the general expansion formulas are established for the two- and three-center overlap integrals occurring when Hartree-Fock–Roothaan and explicitly correlated methods, respectively, are employed. The relationships obtained are valid for the arbitrary quantum numbers, screening constants and location of Ψα-ETOs.

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