TD-DFTB

[mrbsm...@gmail.com]

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

[hut...@chem.uzh.ch]

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: hut...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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From: "mrbsm...@gmail.com"
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Date: 08/28/2020 05:18PM
Subject: [CP2K:13825] TD-DFTB

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[gonzalo diaz miron]

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.

[hut...@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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>

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

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[gonzalo diaz miron]

Hi,

Thank you so much for your answer.

Best Regards.

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OF34902620.66B0ED17-ONC12585D9.003D1E7B-C12585D9.003D1E7D%40lotus.uzh.ch.

[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.