Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds.

Potential energy curves for five complexes with weak to medium strong hydrogen bonds have been computed with dispersion corrected DFT methods. The electronic density based vdW-DF2 and VV10 van der Waals density functionals have been tested, as well as an atom pair-wise correction method (DFT-D3). The short-range exchange-correlation components BLYP and… CONTINUE READING