Atomic-Partitioned Symmetry-Adapted Perturbation Theory

2 Atomic-Partitioned Symmetry-Adapted Perturbation Theory 

An energy component analysis like SAPT provides insight into the character of intermolecular interactions by providing a breakdown 

SAPTO level so far, the general approach should work with more reliable levels of SAPT such as SAPT(DFT) or higher-order many-bodySAPT. 

4 Force Fields Fit to High-Quality Quantum Mechanical Data 

As discussed above, a challenge for standard force fields is that their functional forms may not be sufficiently flexible to reliably describe non-bonded contacts in a wide variety of situations the poor performance of popular force fields in describing the sliding 

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Parrish, R. M., and Sherrill, C. D. (2014). Spatial assignment of symmetry adapted perturbation theory interaction energy components The atomic SAPT partition, J. Chem. Phys. 141, p. 044115, doi 10.1063/1.4889855. 

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