Many body force fields such as Amoeba and the Gaussian Electrostatic Model (GEM) are compared to CCSD(T) quality calculations on full water dimer surfaces generated from classical MD trajectories as well as path integral MD simulations. The importance of penetration effects as well as conformational dependence of monomer properties are explored. The accuracy of dispersion corrected DFT, SAPT and MP2 calculations are also examined. Nonparametric statistical approaches to fit the errors are also discussed.

How well can a force field match the Born-Oppenheimer surface? The water dimer as an example

249th National Meeting (2015)

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