<div>Hi JH,</div><div><br /></div><div>thanks for the quick reply and the clarification. Wasn't 100% sure whether my assumption above were actually correct.</div><div><br /></div><div>Another possible option for getting NL dispersion in these cases could be to apply the dispersion NL functional in a post-SCF-type fashion (quantum chemistry codes ORCA and psi4 allow this as an option). Then it should be possible to take RHO from a converged HFX-SCF procedure and "stuff it" into the existing NL energy+gradient routines prior to the DFT response calculation, so with that no response calculation should be needed for the NL dispersion part. </div><div><br /></div><div>Having the post-SCF NL option in general would also be a nice and "fairly easy" to do CP2K feature. Relative errors introduced by that are usually very small (~0.0x kcal/mol) in gas phase calculations, and substantial computational savings might result from it.</div><div><br /></div><div>Regards,</div><div><br /></div><div>Ralf<br /></div><div><br /></div><div><br /></div><div><br /></div><div> <br /></div><div><br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 22, 2024 at 11:12:00 AM UTC+1 Jürg Hutter wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>thank you for raising this issue. I have opened a new feature request issue on
<br>github (#3277) and have disabled nl-vdW functionals in EC calculation in the
<br>current cp2k version.
<br>The main problem is the required 2nd derivative of the functionals for
<br>the gradient calculation.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Ralf Frischmann <<a href data-email-masked rel="nofollow">ralf.p.f...@gmail.com</a>>
<br>Sent: Thursday, February 22, 2024 5:57 AM
<br>To: cp2k
<br>Subject: [CP2K:19950] NON_LOCAL dispersion in ENERGY_CORRECTION ?
<br>
<br>Dear all,
<br>
<br>are there plans already to implement a working NON_LOCAL dispersion correction for the &ENERGY_CORRECTION part?
<br>
<br>It appears to me that currently only the PAIR_POTENTIAL type delivers a finite Edisp value in the CP2K output file, although input files with a NON_LOCAL &VDW_POTENTIAL specifications get accepted with no further warning from the code, but do return Edisp = 0.d0 in the EC part of the output.
<br>
<br>An inspections of the SUBROUTINE ec_disp(qs_env, ec_env, calculate_forces) in the file energy_corrections.F with a hard-wired call to the function calculate_dispersion_pairpot() further supports that assumption.
<br>
<br>Thanks in advance for any clarification on that subject!
<br>
<br>Regards,
<br>
<br>Ralf
<br>
<br>
<br>
<br>
<br>
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