[CP2K-user] [CP2K:11432] Semi-empirical HF-3c method

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 20 08:16:46 UTC 2019


HF-3c (or more general gCP) is not implemented in the main 
versions of CP2K. However, there is a preliminary implementation
in my GITHUB fork, in branch cpcorr. If you want to use it (and
test it) you can contact me for easy access).


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: "Martin Hutereau" 
Sent by: cp... at googlegroups.com
Date: 03/18/2019 06:53PM
Subject: [CP2K:11432] Semi-empirical HF-3c method


I am interested in using the HF-3c (Sure & Grimme, Journal of Computational Chemistry,2013,34,  1672–1685) semi-empirical method in CP2K. I have searched through the CP2K manual and have found results for other similar methods (e.g. B97-3c), but none for HF-3c. Can anyone confirm then that this method is currently not implemented, or otherwise direct me to a relevant resource? If not, are there plans for this to be added in a future release? 

Best regards,
Martin Hutereau
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