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Towards quantifying the role of exact exchange in predictions of transition metal complex properties
2015
Journal of Chemical Physics
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the most widely-employed functionals is relatively narrow, we compute electronic structure property and spin-state orderings across a relatively broad range of Hartree-Fock exchange (0-50%) ratios. For the entire range considered, we consistently observe linear
doi:10.1063/1.4926836
pmid:26203011
fatcat:df3cxhsq4vdglo7dh5bw3ho6b4