Abstract
Recent progress in our group on quantum chemistry calculated intermolecular interaction potential energy functions, or ab initio force fields, for use in molecular dynamics simulations is reviewed. These ab initio force fields have been calibrated by the current state-of-the-art computational techniques with respect to the correlation-method versus basis-set combinations. The case studies of CH4, CCl4, CHF3, and CHCl3 molecular dimeric systems are presented and compared. The simulation scheme can serve as a modern paradigm before a full-blown quantum mechanical molecular simulation can be achieved. It is our hope that this review can help stimulating interests among computational scientists in further exploring this important field of multiscale science and engineering.
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