The orbital pairs are then selected for consecutive levels by prescreening for orbital pair sets with significant relative contributions, e.g., according to SC-MP2 pair energy differences. Therefore, orbital pairs which are assumed to be insignificant are approximated with less accurate DLPNO settings in order to reduce the computational time while maintaining a high accuracy. This can be regarded as a natural extension of the prescreening procedure in the DLPNO approach. So far, the pair-selected multi-level DLPNO-CCSD(T 0 ) method has shown promise as a high accuracy was demonstrated for a range of reactions with significant efficiency gain. However, as orbital-wise partial charges from different molecular structures are compared within the DOS scheme, the partitioning of orbital pairs, in turn, relies on a correspondence between the atoms of these structures, referred to as atom maps. In previous work, these atom maps have been manually determined, which can be a time-consuming and error-prone procedure.