After the diabatization, 180 quasi-diabatic states with different charge and excitation distributions are generated. However, because the low-energy quasi-diabatic states play the major role on the spectral characters and dynamics processes, we only involve two lowest-lying quasi-diabatic states for each charge and excitation distribution in the calculations. The corresponding Hamiltonian parameters for the N-monomer aggregate are provided in the supporting information based on the hexamer results.