Chapter 10 The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions

The interactions between molecules and molecular systems play key roles in many important phenomena in chemistry, biological sciences, materials science and engineering, and chemical and mechanical engineering. An approach for studying intermolecular interactions is to employ a model potential. Such potentials, broadly referred to as “molecular mechanics” (MM), can generally not account for bond breaking but can, in principle, account for a range of intermolecular interactions. The effective fragment potential (EFP) is an accurate method for treating the broad range of intermolecular interactions, at a small fraction of the cost of ab initio calculations that produce comparable accuracy. Because no empirically fitted parameters are required, an EFP can easily be generated automatically for any closed shell species simply by running the appropriate GAMESS calculation on the isolated molecule.