There has been significant activity in recent years to correct for deficiencies in DFT with respect to dispersion interactions. Grimme fitted coefficients that can be used to provide an empirical correction to some DFT methods for which they are designed to work (1,2). Becke and Johnson use an exchange-hole dipole moment model to compute dispersion coefficients from first principles (3). Zhao and Truhlar (4) and Chai and Head-Gordon (5), have developed novel functionals improve the description of non-covalent interactions.Our approach to the DFT �dispersion� problem is through the use of dispersion-correcting potentials (DCPs). DCPs are atom-centered potentials designed to modify the electron density far from the atoms  nuclei (6). The effects of long-range interactions on properties dependent upon the electron density are modeled within the DCP framework. The DCP approach can be used for any functional but it performs best for DFT methods with reasonable long-range behaviour, such as the B971 functional.In this presentation, we will provide a general outline of the development of our latest generation of DCPs and will show some advantages of the approach compared to other methods in the literature. We will also describe some of our recent applications of system-specific DCPs to the development of accurate force-fields for alkanes applied to molecular crystals and clusters.[1] Wu, Q.; Yang, W. J. Chem. Phys. 2002  , 116, 515-524.[2] Grimme, S. J. Comput. Chem. 2004 , 25, 1463-1473.[3] Johnson, E. R.; Becke, A. D. J. Chem. Phys. 2005 , 123, 024101.[4] Zhao, Y.; Truhlar, D. Theor. Chem. Acc. 2008 , 120, 215-241.[5] Chai, J.-D.; Head-Gordon, Phys. Chem. Chem. Phys. 2008 , 10, 6615-6620.[6] DiLabio, G. A. Chem. Phys. Lett. 2008 , 455, 348-353.

Accurate treatment of van der Waals interactions in density  functional theory using dispersion correcting potentials

243rd National Meeting (2012)

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