<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small">Dear Prof. Hutter,</div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small">Thanks for your answer. One more question:</div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"> &STDA<br> FRACTION X<br> &END<br></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small">"FRACTION X", X is the Fock-exchange mixing parameter. </div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small">If I am using sTDA/hybrid functional, X should be set according to the XC fraction of hybrid functional, or not?</div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small">But
even if I am using PBE functional, I can still set X to different values to get different excited state energies. </div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small">So, it is unclear to me whether the X can be chosen freely when combined with PBE or hybrid functional? Or there are some criteria to set the FRACTION X?</div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small">Wei</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Nov 16, 2023 at 12:06 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>
you can shift the virtual states with<br>
EV_SHIFT xxx<br>
in<br>
FORCE_EVAL / PROPERTIES / TDDFPT.<br>
<br>
Have a look in the original sTDA papers for some more information.<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 Wei Li <<a href="mailto:liwei0099@gmail.com" target="_blank">liwei0099@gmail.com</a>><br>
Sent: Wednesday, November 15, 2023 8:43 AM<br>
To: cp2k<br>
Subject: [CP2K:19504] accuracy of sTDA method<br>
<br>
Hi CP2K forum,<br>
<br>
I am trying to calculate the absorption spectrum using LR TDDFT plus sTDA by focusing on one water molecule in a big box.<br>
<br>
The sTDA calculation was invoked by the following settings:<br>
<br>
KERNEL sTDA<br>
<br>
The use of PBE functional gives negative excited state energy. Then I also included the following in the input:<br>
<br>
&STDA<br>
FRACTION X<br>
&END<br>
<br>
Here I changed X to several values less than 1. Now the calculation can output positive excited state energy, but still, these tests gave much different results compared to PBE0 result.<br>
<br>
Is there a way I can make the PBE/sTDA result better compared to the PBE0 result?<br>
<br>
Wei<br>
<br>
<br>
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