Combined QM and molecular mechanics calculations for systems such as proteins and molecular clusters.
The NEMO procedure for creating intermolecular force fields for MC/MD simulations; these force fields include electrostatics, induction, dispersion, and exchange-repulsion terms and are based on calculations for individual molecules.
Graphical selection of the active space
Tully Surface Hopping Molecular Dynamics
Method for localization and characterization of conical intersections and seams