COMPLETENESS CRITERIA FOR EXPLICITLY CORRELATED GAUSSIAN GEMINAL BASES OF AXIAL SYMMETRY

The completeness criteria for the basis set of explicitly correlated G aussian-type geminals adapted to C-infinity v symmetry are given. Spec ifically, we show that any pair function of Sigma(+) symmetry can be e xpanded in terms of products involving two spherical Gaussian orbitals located on the internuclear axis and a Gaussian correlating factor wi th a positive exponent. Pair functions corresponding to other irreduci ble representations of C-infinity v can be expressed as linear combina tions of products of a Sigma(+) function and an angular factor dependi ng on the azimuthal angles. The minimal set of the angular factors nee ded for completeness is given. These factors are relevant also for oth er explicitly correlated bases. (C) 1997 John Wiley & Sons, Inc.