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

[gonzalo diaz miron]

Hello CP2K users,
I'new user of cp2k, Can cp2k run semi-empirical excited states calculations
( Energy and gradients ) with periodic boundary conditions?
Any help is appreciated.
Best.

El vie., 4 sept. 2020 a las 14:51, gonzalo diaz miron (<
gonza... at gmail.com>) escribió:

> 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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