[CP2K-user] [CP2K:16426] Can CP2K perform geometry optimization or molecular dynamics for excited states?

[Fabian Ducry]

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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