[CP2K:7251] set up for DFT-D3 method
lingsa... at gmail.com
Thu Dec 17 18:05:47 CET 2015
According to our own experience (on metal-organic frameworks), the
three-body term gives better description to energetics in many cases, and
the structures with and without the three-body term are quite similar.
There is a recent paper from Prof Stefan Grimme's group on the effect of
the three-body term on large molecular complexes, see
http://dx.doi.org/10.1021/ct301081n. If your system size is big, I believe
the additional computational cost due to the three-body term can be
On 17 December 2015 at 16:49, jiabo <lejia... at 163.com> wrote:
> Hi everyone
> When I am using the DFT-D3 method for my calculation, I found a new
> feather that I did not use before ( CALCULATE_C9_TERM ). This term is
> calculating the three-body effect, I am not very sure if it is necessary to
> use this term when employing DFT-D3 because I did not turn it on for my
> pervious calculation.
> The vdw section is shown below, CALCULATE_C9_TERM is commented out now.
> Should I turn it on for all DFT-D3 calculation or depends on my test
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> TYPE DFTD3
> PARAMETER_FILE_NAME ./dftd3.dat
> REFERENCE_FUNCTIONAL PBE
> # CALCULATE_C9_TERM TRUE
> # REFERENCE_C9_TERM TRUE
> &END PAIR_POTENTIAL
> &END VDW_POTENTIAL
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