Many important noncovalent forces in bimolecular systems are a result of van der Waals (dispersion) interactions that arise from electron correlation, for example, the p- p interactions of base pairs in the stacked structure of DNA. Such processes are difficult to model due to the weakness of the interaction and shallowness of the potential energy surfaces. High levels of electronic structure theory are required to accurately describe dispersion, but at a high computational cost.In this investigation, the accuracy of HF with an empirical dispersion correction (HF-D) to model interaction energies and locate constrained minimum geometries was tested against the MP2 and SAPT methods, and against an established model potential method, EFP2, with respect to est. CCSD(T) benchmarks. HF-D was applied to benzene substituted-benzene dimers in both sandwich and T-shaped configurations, and to DNA base pair complexes in both hydrogen bonded and stacked geometries.

Modeling systems with p and p-p interactions using the Hartree Fock-D method

248th National Meeting (2014)

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