Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+ U model on nickel coordination compounds

Improvement of d-d interactions in Density Functional Tight Binding for Transition Metal Ions with a Ligand Field Model: Assessment of a DFTB3+U model on Nickel coordination compounds - now published in PCCP https://t.co/RT3pAJyD5s