Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT

This dataset provides all the computational data required to reproduce the results and figures from the associated paper which investigates the critical role of ligand p states in the Mott state of transition metal oxides. The collection includes both cRPA and DFT+DMFT calculations to demonstrate that focusing solely on transition metal d states often fails to produce correct insulating behavior in DFT+DMFT. Composed of $LaTiO_3$, $LaVO_3$, and various rare earth nickelates, the dataset shows that applying corrections to the oxygen p orbitals is essential for achieving quantitative accuracy in the DFT+DMFT framework.