[CP2K-user] [CP2K:10774] Feature request - xTB from Grimme group

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Sep 26 09:57:17 CEST 2018


Hi

I am not aware of any project to implement this.

Yes, most of the terms used in this tight-binding scheme are 
already implemented in CP2K. There is a problem with the
(not so) short-range part of the Coulomb term for periodic systems
and the shell dependence. 
Still it is doable and I would expect that about have of the time
would be on putting in the atom-dependent parameters and verification
of the results. If somebody wants to help ...

regards

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: "Jan-Niclas Luy" 
Sent by: cp... at googlegroups.com
Date: 09/24/2018 02:09PM
Subject: [CP2K:10774] Feature request - xTB from Grimme group

Dear developers,

I hope this is the right place for such a request.

Since CP2K already has some tight-binding capabilities, it would be interesting to know if an implementation of xTB (https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/xtb) will be made in the future.

Since it includes most elements of the periodic table it could be a worthwhile supplement to ab initio methods.

(I am not in any way affiliated to the Grimme Group)

Best regards
Jan-Niclas Luy
  
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