Towards a Force Field via Quantum Chemical Topology

摘要

Here we focus on how topological atoms can be employed in the construction of intermolecular potentials, and in a further phase the provision of transferable units for the design of a novel force field, including intra-molecular terms. The intra-molecular part of the project is in the initial stages of construction and will not be explicitly discussed here. We survey the intermediate steps taken in the construction of a QCT force field, with emphasis on the convergence of the multipole expansion of the Coulomb/electrostatic interaction.