Lattice relaxation in molecular crystals with localized charges

The lattice relaxation of the localized charge and charge-transfer states in the anthracene crystal are calculated using the method of atom-atom potentials. The effective values of the dielectric constant were used in order to reproduce the electrostatic interactions. A lattice relaxation value of −0.015 eV was obtained for the localized charge, −0.013 eV for the CT state (1/2;1/2;0) and −0.010 eV for the CT state (0;1;0).