[CP2K-user] [CP2K:13825] TD-DFTB

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Aug 31 07:10:41 UTC 2020


in the latest version 8.0 (github trunk, developers version) 
there is the possibility to run xTB-sTDA calculations.


this is a new feature, please test 

best 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: "mr... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 08/28/2020 05:18PM
Subject: [CP2K:13825] TD-DFTB

Hello CP2K users,

Can someone please tell me, can CP2K to TD-DFTB calculations? 
In other words, DFTB excited states?

Thank you,
Brendan Smith
SUNY Buffalo
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