Transferable Empirical Nonbonded Potential Functions

Empirical nonbonded atom parameters can be developed for dispersion, repulsion, and Madelung’s (Coulombic) lattice potential energies of a few reference organic crystals, whose crystal structures and experimental lattice energies are known. A review is given of the relevant mathematical procedures (Ewald’s accelerated convergence of lattice sums, force-fit and direct-parameter-fit methods).

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