pbesol_NEB: pbesol NEB calculations
coordinates: pbesol NEB optimised coordinates
pbe0_SP: single-point PBE0 energy calculations, based on pbesol NEB coordinates, inputs require kinddef and xcdef
rscan_SP: single-point rSCAN energy calculations, based on pbesol NEB coordinates, inputs require kinddef
double_hybrids: computations for double-hybrids and RPA