Force Fields Fit to SAPT

Even more accurate models, CC-pol and CC-pol-8s, were fitted to high-accuracy CCSD(T)/CBS estimates (Bukowski et al., 2007 Cenceketal., 2008). 

Szalewicz and co-workers have fit force fields to SAPT data for numerous other particular systems, including the Ne-HCN complex (Murdachaew et al., 2001), the methane-water interaction (Akin-Ojo and Szalewicz, 2005), and the interaction of CO2 with itself (Bukowski et al., 1999), dimethylnitramine, acetonitrile, or methyl alcohol (Bukowski and Szalewicz, 1999). 

Jordan and co-workers have developed site-site force fields for particular (rigid) molecules based on a combination of wavefunction-based SAPT and CCSD(T) computations on dimers and small clusters they refer to their models as distributed point polarizable (DPP) models (Defusco, Schofield, and Jordan, 

Their most recent approach, labeled DPP2, has been applied to develop models for H2O (Kumar et al., 2010) and for CO2 (Wang, Kumar, and Jordan, 2012). These studies employed 

Numerous recent advances have substantially increased the feasibility of deriving general force fields from ab initio data. First, several competing but often roughly similar functional forms 

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