Automatic Generation of Auxiliary Basis Sets in Spherical Representation Using the Cholesky Decomposition
Lars Hellmann,
Johannes Neugebauer
Abstract:Density fitting techniques that use automatically generated auxiliary basis sets generally rely on the formation of basis function products. Recently, Lehtola [J. Chem. Theory Comput. 2021, 17, 6886−6900] presented a procedure making use of a purely spherical representation by adding auxiliary basis functions coupled to the required angular momentum quantum numbers for the product of spherical harmonics and then removing linear dependencies by means of a Cholesky decomposition. In this work, we extend this i… Show more
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