Based on vertical adiabatic electronic excitation properties of aggregates, the FPHD method can produce the energies of quasi-diabatic states and electronic couplings among them. The major diabatization results of the DPND6 and DPND hexamer in the low-energy regime are presented in Fig. and Fig. , and more numerical results can be found in the supporting information. Herein, the hexyl side chain in DPND6 is substituted by the ethyl side chain for the calculation of adiabatic electronic states in order to save calculations costs. In Fig. and Fig. , the blue and green isosurfaces correspond to electron and hole population distributions in the molecular fragments, respectively. Obviously, the LE, CT and CS states are found in the constructed quasi-diabatic states with regard to the charge and excitation distributions.