Fig. 5. Absorption spectrum of [Fe(cpmp)2]2+ in acetonitrile predicted by various DFT variants as compared to experimental data. The (α, ω) pairs of parameters for tuned LC-BLYP are given in the legend. Theoretical spectra are shifted vertically according to the α-parameter. The lower 4 panels show the density-matrix analysis of the corresponding excited states computed with two sets of optimal parameters.
