We optimized water-Li + dimer structures when varying the inter-molecular distance using our KS-DFT/AMOEBA model. Interestingly, in e.g. Fig. ) the QM density optimizations were successful at all intermolecular distances with the standard Coulombic interaction tensor (f (r cov ) = 0), but the total energies were a lot lower until approximately 6 Å inter-molecular distance when they rapidly increased to the values obtained using damping. The large deviations from the damped case point to the possible occurrence of electron spill-out at low intermolecular distances. Thus, we discard the f (r cov ) = 0 values from the relative energy analysis. Still, the differences in relative energies when using different covalent radii as damping factors were more expressed, especially at low intermolecular r(O..Li) distances, precisely the relative variations in energies go up to 10 -1 for total and permanent QM/MM electrostatic energies and 10 -4 Ha for the induced QM/MM energy. Using the modified interaction tensor suggests control over the electron spill-out in this complex case where the QM electrons are indeed 'drawn' towards the positively charged MM site overlapping with the QM grid.