Chemistry, Ames Laboratory
Journal or Book Title
Journal of Physical Chemistry A
The accuracy of the Hartree–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 π–π interactions.
American Chemical Society
Conrad, Justin A. and Gordon, Mark S., "Modeling Systems with π–π Interactions Using the Hartree–Fock Method with an Empirical Dispersion Correction" (2015). Chemistry Publications. 589.