[CP2K-user] [CP2K:16428] Can CP2K perform geometry optimization or molecular dynamics for excited states?

[mshakiba.k...@gmail.com]

Dear Fabian, Thank you very much for your response. I will try it.

On Tuesday, January 4, 2022 at 2:20:41 PM UTC+3:30 fabia... at gmail.com wrote:

> Hi,
>
> Yes, the latest release of cp2k supports forces for tddft. Here are some 
> examples:
>
>
> https://github.com/cp2k/cp2k/tree/support/v9.1/tests/QS/regtest-tddfpt-force
>
> Cheers,
>
> Fabian
> On 04.01.2022 10:16, mshakiba.k... at gmail.com wrote:
>
> Hello everyone, 
>
> I wanted to know is it possible to perform geometry optimization or 
> molecular dynamics in excited states in CP2K? 
> Another question is that can we print out the TD-DFT excited states forces 
> for a geometry too?
>
> Thank you very much in advance.
>
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