<div dir="ltr">Sehr geehrter Dr. Hutter: <br>Danke vielmal !!<br><div><br></div><div>Mit freundlichen Grüßen, </div>Victor</div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Tue, Apr 14, 2026 at 4:02 PM jgh <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<div>you are testing your luck here. The combination of this many non-standard options is prone to errors.</div><div>QM/MM image charges</div><div>hexagonal grid</div><div>2d PBC</div><div>TDDFT</div><div>XC grid smoothing</div><div>...</div><div><br></div><div>When I remove the grid smoothing and run the input with 3d PBC it works (latest trunk version of CP2K), see attached input file.</div><div>If the results can be trusted is another question.</div><div><br></div><div>Using the SAOP optin also run through but had negative excitation energies.</div><div>I wouldn't use SAOP in a production run without first do extensive tests on small systems.</div><div><br></div><div>The new TDDFT options to use a restricted occupied orbital set for excitation works for the few systems we have tested up to now.</div><div>If you want to try it, please keep in mind that it is a new option.</div><div><br></div><div>regards</div><div>JH<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, April 3, 2026 at 10:47:09 AM UTC+2 <a href="mailto:volk...@gmail.com" target="_blank">volk...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Good day.</div><div><br></div><div>I wish to bring under attention </div><div>of the developers </div><div>(of this approach</div><div></div><div></div><div><a href="https://manual.cp2k.org/trunk/methods/qm_mm/image_charges.html" rel="nofollow" target="_blank">https://manual.cp2k.org/trunk/methods/qm_mm/image_charges.html</a>)</div><div>two examples, </div><div>where </div><div>their code, apparently, fails to compute</div><div>optical electronic transitions.</div><div><br></div><div>Specifically, following the online examples,</div><div>I condition OH neutral molecule at four gold layers (facet 111),</div><div>where gold atoms are fixed under hexagonal symmetry</div><div>to provide a stable, well-defined structural reference.</div><div><br></div><div>The neutral OH molecule has one unpaired electron.</div><div>Therefore multiplicity of the system is 2.</div><div><br></div><div>My coworker and me, we run time-dependent DFT to compute three transitions</div><div>under regular setting</div><div>and under SAOP setting.</div><div><br></div><div>Here, I attach inputs and outputs for both cases </div><div>and the coordinate file.</div><div><br></div><div>If you wish to try to run the jobs yourself,</div><div>you would need Au.pot file, which is present on the CP2K website.</div><div>and you would need to comment out the restart wavefunction </div><div>and reset charges to ATOMIC. </div><div><br></div><div>My co-worker and me tested the jobs </div><div>under linux cp2k of different installations,</div><div>including the most recent one.</div><div><br></div><div>The results are the same:</div><div>1) SAOP job dies with the same</div><div> *** WARNING in qs_tddfpt2_utils.F:634 :: Orbital energy correction ***<br> *** potential is an experimental feature. Use it with extreme care ***</div><div>2) regular TDDFT job dies without any notice.</div><div><br></div><div>If possible, </div><div>would you be kind to look at the case and comment,</div><div>if the failure(s) can be amended.</div><div><br></div><div>If the CP2K QMMM-IMAGE theory cannot solve such cases,</div><div>would you instruct kindly</div><div>if the recent CP2K version got an update for TD-DFT</div><div>to compute optical transitions </div><div>to include only a narrow sub-set of orbitals, which may be selected</div><div>to be specific to HOMO-LUMO properties of the adsorbed molecule</div><div>rather than to the metal continuum sp-d transitions. </div><div><br></div><div>If such TD-DFT is possible, would you be kind to hint</div><div>how to instruct this in input file.</div><div><br></div><div>Thank you for your time and attention.</div><div><br></div><div>Sincerely, </div><div>I wish you a wonderful and peaceful time </div><div>during the spring festival of life revival.</div><div><br></div><div>Victor</div><div><br></div></blockquote></div>
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