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Transformation of Harmonics for Molecular Calculations

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https://figshare.com/articles/dataset/Transformation_of_Harmonics_for_Molecular_Calculations/7944485
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The evaluation of multicenter integrals over Gaussian and exponential-type orbitals requires the rotation and translation of spherical harmonics. We used computer algebra (CA) to construct a machine readable table of formulas for these transformations that support unrestricted precision numerical computations. Extensive checks are provided. The calculation is presented in an easy to follow top-down functional programming style that is very powerful and can be applied to many problems of computational chemistry.
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2019-04-03
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