Assessment of Tuned Range Separated Exchange Functionals for Spectroscopies and Properties of Uranium Complexes.
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DOI: 10.1021/acs.jctc.7b00526
Abstract: The Kohn-Sham delocalization error (DE) is quantified in select uranium compounds for various functionals and shown to correlate with the magnitude of dative ligand donation into the 5f shell. Range separated exchange functionals are reparametrized… read more here.
Keywords: separated exchange; exchange functionals; range separated; excitation spectra ... See more keywords