Summary
In this paper, we present new general analytical formulas for matrix elements of the free-particle Green's function over arbitrary Cartesian Gaussians and explicit formulas for Green's function matrix elements overs, p, d andf Gaussians. One-center matrix elements were obtained by direct integration and two-center matrix elements by differentiation of the integral formula fors Gaussians with respect to the position vectors ofp, d, andf Gaussians. We also present a representative set of numerical values of the matrix elements.
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On leave from Heyrovský Institute
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Čársky, P., Hrouda, V. & Polášek, M. New general formulas for matrix elements of the free-particle Green's function over Cartesian Gaussians. Theoret. Chim. Acta 93, 49–59 (1996). https://doi.org/10.1007/BF01113857
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DOI: https://doi.org/10.1007/BF01113857