Ab initio methods for intermolecular interactions:
Developments and applications
Alston J. Misquitta, Gareth W. A. Welch, Anthony J. Stone &
Sally L. Price
Recent developments in the theory of intermolecular interactions have opened up a new
world of applications to an initio methods. Using a perturbation theory based on densityfunctional theory called SAPT(DFT) and very recent methods for computing molecular
moments, polarizabilities and dispersion coefficients in distributed form, we are able to
construct accurate ab initio potentials for fairly large systems with relative ease. These
potentials include many-body interactions and are therefore suitable for the condensed
phase. I will outline these developments and present some of our first results in organic
crystal structure prediction, as well as calculations of the polarization contribution in
organic crystals.