[CP2K-user] [CP2K:13830] TD-DFTB

[hut... at chem.uzh.ch]

Hi

CP2K Version 8.0 is the development version. It is available
from github.com/cp2k/cp2k. See https://www.cp2k.org/download
for instructions.

This version allows for xTB-sTDA calculations. Excited states
gradients are not available.

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: "gonzalo diaz miron" 
Sent by: cp... at googlegroups.com
Date: 09/04/2020 09:36AM
Subject: Re: [CP2K:13830] TD-DFTB

Hello, I'm new user of cp2k. I want to use this code to run excited states calculation (Energy and Forces) with dftb method and periodic boundary conditions, is it possible to do that?. I've the latest pre-compilated version what is v7.1. What is the version 8.0? I could not find.

Best.

El lunes, 31 de agosto de 2020 a las 4:10:49 UTC-3, jgh escribió:
Hi 
 
in the latest version 8.0 (github trunk, developers version)  
there is the possibility to run xTB-sTDA calculations. 
 
CP2K_INPUT / FORCE_EVAL / PROPERTIES / TDDFPT / STDA 
 
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: h... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----c... at googlegroups.com wrote: ----- 
To: "cp2k" <c... at googlegroups.com> 
From: "mr... at gmail.com"  
Sent by: c... 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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