Spin-density calculations were carried out using the KS-DFT and FDE-diab approaches. The Adf program package was applied in both cases. For KS- DFT, a number of different XC functionals such as Generalized Gradient Approximations (GGA) PW91 , meta-GGA TPSS , hybrid B3LYP and BHandHLYP, meta-hybrid M06-HF , and B3LYP with the Yukawa range separation (CAMY-B3LYP) were employed. The TZP basis set from the Adf program library was consistently applied in all these calculations. In FDE-diab calculations, the initial diabatic states were constructed from MOs obtained from the FDE approach and corresponding to the hinge model molecules. Note that in cases of protein binding pockets, we did not include the MOs of environment molecules into the resulting diabatic states. To this end, modified versions of Adf and PyAdf were used. We consistently applied the PW91 XC and kinetic-energy PW91k functional in combination with the the TZP basis set in all FDE computations. To relax the subsystem electronic densities (including those of environment molecules), three freeze-and-thaw cycles were employed.