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On the Efficient Selection of Frequencies for Interpolating Dynamic Multipole Polarizabilities

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We improve a previously reported technique for interpolating available values of atomic or molecular frequency-dependent multipole polarizabilities and calculating the related dispersion constants. The improvement is provided by a simple formula allowing for an efficient selection of the frequencies involved (i.e. the frequencies implying numerical evaluations performed on the interpolated polarizability). It is shown that sensibly lower interpolative errors are obtained, so giving an enhanced accuracy in the subsequent calculation of the related dispersion constants.

Affiliations: 1: Department of Chemistry and Industrial Chemistry, University of Genoa, I-16100 Genoa, Italy


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