JDFTx  1.7.0


van-der-waals [<scaleOverride>=0] | D3


Pair-potential corrections for the long range Van der Waals interaction using either the DFT-D2 or DFT-D3 schemes.

[S. Grimme, J. Comput. Chem. 27: 1787–1799 (2006)]Defaults to DFT-D2 [S. Grimme, J. Comput. Chem. 27: 1787–1799 (2006)] if specified with a scale override or without any arguments. Default scale factors are available for the gga-PBE, hyb-gga-xc-b3lyp and mgga-TPSS exchange-correlation functionals (see elec-ex-corr). Manually specify <scaleOverride> to use DFT-D2 with other functionals.

If specified with argument 'D3', use DFT-D3 pair-potential corrections DFT-D3 [S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 132, 154104 (2010)] instead. Note that this form does not scale the C6 parameters.


Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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