[CP2K-user] [CP2K:19863] dftd3

[Jürg Hutter]

Hi

so you just want to add the D3 correction to your calculation.
The dftd3.dat file is a general parameter file that works for almost all systems.

You just need to add the following to your &XC section (adjust to your special case)
      &VDW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
          PARAMETER_FILE_NAME dftd3.dat
          REFERENCE_FUNCTIONAL PBE  <-your functional
          TYPE DFTD3(BJ)
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Станислав Бачурин <bachurin.rostgmu at gmail.com>
Sent: Wednesday, January 31, 2024 3:16 PM
To: cp2k
Subject: Re: [CP2K:19863] dftd3

Dear Jürg,

Thank you for your response! I am working on optimizing the geometry of 8 guanine molecules coordinated around a potassium ion. I performed geometry optimization calculations and obtained a structure similar to the one obtained in X-ray structural analysis. The issue is that the distance between the planes of guanine pairs, stacked on top of each other, is 3.0 Å according to experimental data, but in the calculations, it turned out to be 4.5 Å. I found in one of the CP2K tutorials (https://www.cp2k.org/_media/events:2015_cecam_tutorial:ling_vdw.pdf) that such a situation is possible when dispersion interactions are not taken into account. It was mentioned that including van der Waals interactions is possible by using the dftd3 method and specifying the dftd3.dat file, which is provided in the CP2K package. I searched for information about dftd3 and came across the corresponding package, which led to the question of whether it is possible to generate a similar dftd3.dat file using this package to use it in geometry optimization within CP2K.

In the end, I am facing the problem of not fully understanding how to correctly account for dispersion interactions, which are crucial for my structure.

Best regards, S.S. Bachurin

среда, 31 января 2024 г. в 13:18:19 UTC+3, Jürg Hutter:
Hi

you can use the DFTD3 code to calculate (external to CP2K) the vdW energy
of a given structure.
You need the dftd3.dat (in the CP2K distribution) to calculate the D3 energy
and forces within CP2K.

I don't know what you mean by:
"...to generate the necessary dispersion correction files for my geometry..."

regards
JH

________________________________________
From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Станислав Бачурин <bachurin... at gmail.com>
Sent: Tuesday, January 30, 2024 11:14 AM
To: cp2k
Subject: [CP2K:19850] dftd3

Hello everyone! Can you please advise if it is possible to use the DFTD3 program to generate the necessary dispersion correction files for my geometry, or is the only option to use the standard dftd3.dat file?

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