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

gonzalo diaz miron gonza... at gmail.com
Fri Sep 4 17:51:23 UTC 2020


Hi,
Thank you so much for your answer.

Best Regards.

El vie., 4 sept. 2020 a las 8:07, <hut... at chem.uzh.ch> escribió:

> 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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