The embedding potential parameters for all systems were obtained using PyFraME, including the new MFCC(HB) implementation. The LoProp method was used to calculate atom-centered charges, dipoles, quadrupoles, and anisotropic dipole-dipole polarizabilities of each fragment at the CAM-B3LYP 22 /loprop-cc-pVDZ level of theory (where the loprop-cc-pVDZ basis set is an ANO-type recontraction of cc-pVDZ ). The fragment calculations utilize the Dalton program and the LoProp for Dalton Python script. The molecular electrostatic potentials resulting from the fragment-based permanent multipoles and self-consistently determined induced dipoles (eq 4) were then calculated using the PE library 27 interfaced to Dalton. The full-structure QM-based reference electrostatic potential (eq 2) was also calculated at CAM-B3LYP/loprop-cc-pVDZ level of theory using the Dalton program. The electrostatic potentials were evaluated on cubic grids spanning the extent of the atoms in a given structure plus eight bohr in each direction and with a density of four grid points per bohr. Surface plots were generated using the VMD Molecular Graphics Viewer.