Abstract
An account is given of the use of Gaussian quadrature product formulae in the evaluation of certain six-dimensional, two-centre integrals involving one-electron Green's functions. These integrals occur in a new molecular variational principle recently proposed by Hall, Hyslop and Rees [1] from which an approximate energy may be derived which can be shown to be at least as good as that obtained from the Rayleigh-Ritz principle. Reductions in computing time are realized by removing certain singularities using a subtraction technique and also by using an empirically determined Richardson-type extrapolation formula.
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References
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This paper was presented during the session on numerical integration methods for molecules of the 1970 Quantum Theory Conference in Nottingham. It has been revised in the light of the interesting discussion which followed.
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Hyslop, J. A six-dimensional quadrature procedure. Theoret. Chim. Acta 31, 189–194 (1973). https://doi.org/10.1007/BF00526507
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DOI: https://doi.org/10.1007/BF00526507