Here, I is intensity, E is excitation energy, E i and f i are the calculated excitation energy and oscillator strength, respectively, for the S 0 → S i transition, and σ is a broadening parameter (σ = 0.05 eV in this work). Exciton (de)localization and charge transfer contributions were analyzed using the "fraction of transition density matrix" (FTDM) matrix, obtained for a given transition as 23