[CP2K-user] [CP2K:17546] CEO_OPT TDDFT

[Anna Hehn]

Dear Yan,

you should add the EXCITED_STATES section in the DFT section, specifying
the state to be optimized, and in the PROPERTIES section you can define the
kernel to be used. I would recommend to use an ADMM-approximated hybrid
functional kernel for high accuracy.
For more details have a look at the tutorial on the CP2K website,
https://www.cp2k.org/howto:tddft. Also you can find further exemplary input
files of corresponding publications on the Materials Cloud platform,
https://archive.materialscloud.org/record/2022.81.

Let me know in case of further questions,

best regards,

Anna

Am Do., 25. Aug. 2022 um 11:46 Uhr schrieb yan huang <
huangtingyanyi at gmail.com>:

> Dear all,
>
> Now I want to get the first excited state structure,  should I add the
> following lines in cp2k 9.1?
>
>    &EXCITED_STATES
>      STATE 1
>      XC_KERNEL_METHOD BEST_AVAILABLE
>    &END EXCITED_STATES
>
> Thanks & regards
> Best,
> Yan
>
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