Here, we should note that previously, for a dimeric SAM model with a = 4.0 Å, the opposite was found, i.e., Φ nπ * ≈ 3% and Φ ππ * ≈ 9%. There can be several reasons responsible for this discrepancy, including different electronic structure methods (in terms of the size of the active space and allowed excitations), the use or disuse of the added potential, and the size of the QM part. The understanding of this problem would require further simulations going beyond the scope of the present work.