Density-based dispersion corrections of non-local vdW-DF type

A non-local, electron density dependent dispersion correction which is based on Vydrov and Van Voorhis’ VV10 [90] has been implemented by the Grimme group [91] and is available for ridft and rdgrad. This correction can either be applied in a post-SCF and non-self-consistent way for energy calculations or self-consistently which is required to compute the gradients.

To switch on DFT-NL in a non-self-consistent way, just add

$donl

to the control file. For a self-consistent treatment of the dispersion correction add

$doscnl

instead. Note that dispersion corrections of DFT-DN and NL–DFT type must not be combined. The grid size for the non-local integration is set automatically by adapting the grid for the quadrature of the functional evaluation.

Currently only C1 symmetry and serial jobs are possible. DFT-NL is an interesting scientific alternative to DFT-D3, but we recommend to use DFT-D3 for applications instead.