The calculated spin-density distributions for the inner pair in the binding pocket do not show a strong degree of asymmetry compared to the single Chl a molecule in vacuum as can be seen from Fig. ) and d). This, however, can be a consequence of an insufficiently large size of the binding pocket considered as well as of a complete neglect of axial His MOs in diabatic state construction. These aspects will be investigated in future work, where larger multi-state molecular models will be considered.