[CP2K-user] [CP2K:17557] CEO_OPT TDDFT

[yan huang]

Dear Anna,

  Thank you very much for you reply! I run the example for the CP2K and get 
the opt-pos-1.xyz file.  I want to know if the  opt-pos-1.xyz  is the 
excited-state structure?
the inp file、out file and xyz file have been attatced.

best regards,

Yan

在2022年8月25日星期四 UTC+8 19:05:15<hehn... at gmail.com> 写道：

> 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 <huangti... 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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>>
>

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