Abstract:Based on parametrized tight Gaussian functions, an efficient and robust methodology designed to restore the effective core potentials electron densities and the inner shells of the electron localization function is introduced and tested. Attention is focused on the underlying effects of augmented coreless electron densities on selected quantum topological descriptors computed for a test set of species containing heavy elements such as the emblematic uranyl cation. Also, this article shows how a proper topology… Show more
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