Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds

This dataset accompanies the study "Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds" and provides input and output files used to investigate the electronic structure of AUO4 compunds (A = Ni, Mn, Co). The calculations systematically compare standard PBEsol density-functional theory (DFT), shell-averaged DFT+U, and orbital-resolved DFT+U approaches based on orthogonalized atomic orbital (OAO) projectors. The dataset includes self-consistent-field calculations, geometry optimizations, and projected density of states data. In addition, hybrid-functional HSE06 calculations performed with VASP are provided for benchmarking purposes. A detailed molecular orbital and bonding analysis for NiUO4, carried out using the LOBSTER code, is also included to elucidate orbital hybridization and chemical bonding effects.