Visual inspection of the NTOs enables characterization of the electronic states. However insightful, such analysis can be tedious and somewhat subjective. The wavefunction analysis tools afford direct extraction of information about the character of the wavefunction. We use the TheoDORE package to automate this analysis 122 . In particular, we are interested in the extent of charge transfer between the scaffold and OCCs, which can be used to quantify the extent of electronic coupling between the two moieties. Charge-transfer numbers (CTNs) is an exciton descriptor, which provides a measure of charge transfer between different parts of the system. The partition of electrons between fragments A and B is given by integrating the γ f ←i over restricted regions