[CP2K:7251] set up for DFT-D3 method

S Ling lingsa... at gmail.com
Thu Dec 17 18:05:47 CET 2015


Hi

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
neglected.

SL


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
> calculation?
>
>       &VDW_POTENTIAL
>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>          &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
>
> Bests,
> Jiabo
>
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