A study of TDDFT performance in modeling of spectral changes induced by interactions of ketocyanine dyes with inorganic ions

► Complexation of ketocyanine dyes induces spectral shifts. ► TDDFT calculations of the spectra for dye-ion complexes were performed. ► The best performance was obtained for B3LYP. ► Long-range-corrected functionals overestimate transition energies.