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On Convergence Acceleration of Multipolar and Orthogonal Expansions

Abstract

Multipolar expansions arise in many branches of the computational sciences. They are an example of orthogonal expansions. We present methods for the convergence acceleration of such expansions. As an example, the computation of the electrostatic potential and its multipolar expansion is treated for the case of a two-center charge density of exponential-type orbitals. This potential may also be considered as a special molecular integral, namely as a three-center nuclear attraction integral. It is shown that in this example, the extrapolation to the limit of the corresponding expansions via suitable nonlinear sequence transformations leads to a pronounced convergence acceleration

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