Abstract
The numerical evaluation of certain two-centre molecular integrals involving one-electron Green's functions is considered. Considerable improvement is realized over earlier calculations when semi-analytic methods are employed using Fourier transforms to reduce the order of the multiple quadratures. The resulting triple integrals are evaluated using improved polar grids which yield almost machine accuracy on utilizing Gaussian quadrature prescriptions. For illustration, integrals arising from two alternative variational functionals are evaluated and the corresponding energy curves compared for theH2+ ion, thus providing an assessment of the validity of the Born-Oppenheimer separation embodied in one of the functionals.
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