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arxiv: 1410.1885 · v1 · pith:RE6CP7V7new · submitted 2014-10-07 · ⚛️ physics.chem-ph

Four-center Integral of a Dipolar Two-electron Potential Between s-type GTO's

classification ⚛️ physics.chem-ph
keywords centerintegralpotentialproductstwo-electronalphabetaboys
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We reduce two-electron 4-center products of Cartesian Gaussian Type Orbitals with Boys' contraction to 2-center products of the form psi_alpha(r_i-A) psi_beta(r_j-B), and compute the 6-dimensional integral over d^3r_i d^3r_j over these with the effective potential V_{ij} = (r_i-r_j) . r_j / |r_i-r_j|^3 in terms of Shavitt's confluent hypergeometric functions.

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