The results from the single-point calculations are shown in Figures . The lower limits of the short-range cutoff distances were chosen so as to exclude distances that cause convergence issues in the SCF calculations. These issues were observed for some snapshots, mostly when using higher-order multipoles. We have not investigated the source of the convergence issues but possible explanations include divergence of the multipole expansion and electron spill-out effects. The latter can be avoided in most cases by using the short-range coupling for all MM atoms that are inside the QM cell. This is due to the modified interaction tensor (see eq. 5) used in the short-range coupling which effectively prevents electron spill-out by ensuring that the potential stays finite as the QM electron -MM charge distance goes to zero. That being said, whether or not it is necessary to include all MM atoms that are inside the QM cell depends on the system. For the systems investigated here, the short-range cutoff distances have to be around 24, 30, and 32 a.u. for the Wat(aq), Ace(aq), and BuOH(ace) systems, respectively, in order to go beyond the extent of the QM cell, while for the GB1