<div dir="ltr">Dear Hutter,<div><br></div><div>Thank you very much, I will try it and in case run some tests to evaluate how an optimization of the pseudopotentials affects the results.</div><div><br></div><div>Regards,</div><div>Massimo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 18 Sep 2020 at 16:00, <<a href="mailto:hut...@chem.uzh.ch">hut...@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>
probably the best you can do is to take the PBE0 pseudopotentials:<br>
<br>
<a href="https://github.com/juerghutter/GTH/blob/master/PBE0/POTENTIAL" rel="noreferrer" target="_blank">https://github.com/juerghutter/GTH/blob/master/PBE0/POTENTIAL</a><br>
<br>
Depending on the elements you need, reoptimizing for M06 would be<br>
a task of minutes to days.<br>
<br>
regards<br>
<br>
Juerg Hutter<br>
--------------------------------------------------------------<br>
Juerg Hutter                         Phone : ++41 44 635 4491<br>
Institut für Chemie C                FAX   : ++41 44 635 6838<br>
Universität Zürich                   E-mail: <a href="mailto:hut...@chem.uzh.ch" target="_blank">hut...@chem.uzh.ch</a><br>
Winterthurerstrasse 190<br>
CH-8057 Zürich, Switzerland<br>
---------------------------------------------------------------<br>
<br>
-----<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> wrote: -----<br>
To: "cp2k" <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br>
From: "Massimo Bocus" <br>
Sent by: <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br>
Date: 09/18/2020 03:23PM<br>
Subject: [CP2K:13923] Pseudopotentials for M06 calculations<br>
<br>
Dear CP2K users/developers,<br>
<br>
I would like to perform some calculations with CP2K using the hybrid M06 functional. However, it is not obvious to me which set of pseudopotentials should be used to obtain correct results from the calculation, as there are none specific for the Minnesota functionals family.<br>
<br>
Thanks in advance, <br>
Massimo  <br>
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</blockquote></div>