[CP2K-user] [CP2K:13585] how to use a long range corrected functional that is not a hybrid functional?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jul 6 08:12:12 UTC 2020


hybrid functional can be used in the latest version of the code.
Non-hybrids with "long ranged" correction are available. 
See the "SAOP" keyword in the input. For examples have a look
in the tests/QS directories.
The PBE_HOLE_TC_LR functional is not related with this.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Mohammad Shakiba" 
Sent by: cp... at googlegroups.com
Date: 07/03/2020 08:34AM
Subject: [CP2K:13585] how to use a long range corrected functional that is not a hybrid functional?

Hello,I was wondering if it is possible to use a long range corrected functional in cp2k that is not a hybrid functional. I see there is a functional option PBE_HOLE_TC_LR. My questions are: is this a hybrid functional? And can it be used with TD-DFPT calculations? Also, can hybrid functionals be used with TD-DFPT in cp2k?

Please let me know which LR functionals are available to be used with TD-DFPT in cp2k. Also, is it possible to provide a sample input for such?

Thank you so much for your time and energy.  
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