Abstract
The applicability of density functional theory (DFT) and wave function theory combined with the three-dimensional reference interaction site model self-consistent field method to the d–d transitions of transition metal aqua complexes was examined using [Cr(H₂O)₆]³⁺ in aqueous solution as an example. DFTs with hybrid functionals, multiconfigurational self-consistent field followed by perturbation theory, and coupled-cluster singles and doubles (CCSD) followed by the equation of motion CCSD, gave reasonable d–d transition energies.