Quantum mechanical polarizable force field (QMPFF3): Refinement and validation of the dispersion interaction for aromatic carbon

Abstract

The authors have recently introduced a general, polarizable force field QMPFF fitted solely to high-level quantum mechanical data for simulations of biomolecular systems. Here the authors demonstrate using an advanced version QMPFF3 how the problem of insufficient accuracy of the MP2-based training set for the aromatic carbon atom type can be effectively solved by a simple model correction using state-of-the-art CCSD(T) data. The approach demonstrates excellent transferability, which is confirmed for three phases of matter by accurate calculations of the second virial coefficient for benzene vapor and various properties of liquid benzene and polyaromatic hydrocarbon crystals.