On the equilibrium geometries of anthracene trimer and naphthalene tetramer: comparison of the exp-6-1 and HFD structure predictions with experiment

Energy minimizations using Hartree–Fock dispersion (HFD) model and exp-6-1 potentials predict very different global minima for anthracene trimer and naphthalene tetramer. Comparison of the predicted geometries with available experimental data demonstrates the clear superiority of the HFD model in structure prediction.