Abstract
This work contains the evaluation of multicenter integrals with Cartesian Gaussian functions occurring in ||ϰψ||2 These integrals have to be used if it is necessary to calculate the lower bounds for eigenvalues with the method of the minimization of the variance [1], Considering the varianceF(ψ) = ||Hψ||2 - (Hψ!| ψ)2, the integrals from (HY, Y) are well known in contrast to those for ||HΨ ||2.
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Brinkmann, K., Kleindienst, H. Analytic evaluation of multicenter integrals for gaussian-type orbitals. J Math Chem 6, 267–279 (1991). https://doi.org/10.1007/BF01192585
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DOI: https://doi.org/10.1007/BF01192585