Venerdì 7 luglio 2023 - Ore 16:00 - Aula 22
Prof. Marco Caricato, University of Kansas
  Seminario  

This contribution presents simulations of the optical rotation of chiral crystals using periodic density functional theory methods. The full Buckingham-Dunn tensor is computed using a periodic formalism for the electric dipole, magnetic dipole, and electric quadrupole integrals. The approach is used on a variety of test systems to investigate the effect of the choice of approximate functional, basis set, and gauge for the multipole operators. The effect of intermolecular interactions is also investigated and compared to the intrinsic optical rotation of chiral molecular units.