Ab initio calculation of ligand field multiplet parameters for transition metal L-edge spectra

A simple method for non-empirical ligand field multiplet calculations for transition metal L-edge spectra is presented. Ligand field splittings and anisotropic scaling factors for Coulomb integrals are obtained from density functional theory. The method is applied to transition metal monoxide solids and nickel and cobalt phthalocyanines molecules and good agreement with experiment is obtained. •New non-empirical scheme for L-edge multiplet calculations.•Ligand field parameters from DFT.•Anisotropic Coulomb integral reduction accounted for.•Good agreement with experiment for transition metal monoxides and phthalocyanines.