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Using a quantum chemical cluster-in-solid computational scheme, we calculatethe local d-d excitation energies for two strongly correlated Mott insulators,the oxychlorides TiOCl and VOCl. TiOCl harbors quasi-one-dimensional spinchains made out of S = 1/2 Ti3+ ions while the electronic structure of VOCldisplays a more two-dimensional character. We find in both cases that thelowest-energy d-d excitations are within the t2g subshell, starting at 0.34 eVand indicating that orbital degeneracies are significantly lifted. In thevanadium oxychloride, spin triplet to singlet excitations are calculated to be1 eV higher in energy. For TiOCl, the computed d-level electronic structure andthe symmetries of the wavefunctions are in very good agreement with resonantinelastic x-ray scattering results and optical absorption data. For VOCl,future resonant inelastic x-ray scattering experiments will constitute a directtest of the symmetry and energy of about a dozen of different d-d excitationsthat we predict here.

Ab initio computation of d-d excitation energies in low-dimensional Ti and V oxychlorides