<div dir="ltr"><div>Dear Jürg Hutter, <br></div><div>Thanks a lot for your reply and suggestions.</div><div>Best,</div><div>Mohamed<br></div><h3 class="gmail-iw"><span class="gmail-qu" role="gridcell" tabindex="-1"><span name="Jürg Hutter" class="gmail-gD"><span><br></span></span></span></h3></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Jan 23, 2023 at 9:42 AM Jürg Hutter <<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<br>
<br>
xTB + sTDA needs special care. Have a look also in the original papers by the Grimme group.<br>
I would suggest to use the parameters for exchange and the shift of the virtual spectrum<br>
from those papers as a starting point. Maybe you have to slightly adjust for your type of<br>
molecules.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Mohamed Madjet <<a href="mailto:m.madjet@gmail.com" target="_blank">m.madjet@gmail.com</a>><br>
Sent: Friday, January 20, 2023 2:23 PM<br>
To: cp2k<br>
Subject: [CP2K:18359] xTB + TDDFPT<br>
<br>
Hi,<br>
I am trying to run a test calculation for xTB + TDDFPT using the input file<br>
<a href="https://github.com/cp2k/cp2k/blob/188010d3feada5e8dc47c3a92ea39282ad338499/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp" rel="noreferrer" target="_blank">https://github.com/cp2k/cp2k/blob/188010d3feada5e8dc47c3a92ea39282ad338499/tests/QS/regtest-tddfpt-stda/CH2O_tddfpt_stda-xtb-s.inp</a><br>
The problem is that the TDDFPT excitation energy is negative !!<br>
I am using cp2k 9<br>
Any suggestions how to solve this issue<br>
I am attaching the input and output files.<br>
Thanks<br>
Mohamed<br>
<br>
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