Journal of Physical Chemistry A, Vol.119, No.21, 5377-5385, 2015
Modeling Systems with pi-pi Interactions Using the Hartree-Fock Method with an Empirical Dispersion Correction
The accuracy of the Harttee-Fock method with an empirical dispersion correction, HF-D3, to model interaction energies and locate constrained Minimum geometries is tested against more conventional correlation methods; such as second-order perturbation theory and Coupled cluster theory, and against the sophisticated effective fragment potential model. HF-D3 was applied to substituted-benzene dimers in both sandwich and T-shaped configurations and to DNA base pair complexes in both hydrogen bonded and stacked geometries. Overall, HF-D3 is found to be a plausible and cost efficient substitute for higher levels of electronic structure theory, such as MP2, in systems with pi-pi interactions.