Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation.

Abstract

The use of pairwise dispersion corrections together with dispersion-correcting potentials (DCPs) offers a computationally low-cost approach to improving the performance of a density-functional theory based method with respect to the prediction of important chemical properties. In this work, we develop DCPs for the C, H, N, and O atoms for use with the BLYP… (More)
DOI: 10.1021/acs.jpca.5b02809

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