QM/MM geometry optimizations for the reaction center pigments (Chl D1 Pheo D1 , P D1 P D2 ) were performed using the PBE functional, 34 def2-TZVP basis set and electrostatic embedding in ORCA 5.0. Optimized structures are depicted in Figure . Frequency calculations were performed in vacuo for the optimized pigment pairs on the PBE/def2-TZVP level. Further details are given in the SI.