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

gonzalo diaz miron gonza... at gmail.com
Fri Sep 4 07:36:10 UTC 2020


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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> 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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