[CP2K-user] [CP2K:19861] dftd3

[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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Станислав Бачурин <bachurin.rostgmu 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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