[CP2K-user] [CP2K:19863] dftd3

[Станислав Бачурин]

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?
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+uns... at googlegroups.com<mailto:cp2k+uns... at googlegroups.com
> >.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/3d3daa50-ee2a-4837-9c85-0eae9950b192n%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/3d3daa50-ee2a-4837-9c85-0eae9950b192n%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/d1d101b6-7221-4a18-9d25-d755c976ad77n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240131/6c187cbe/attachment.htm>