[CP2K-user] [CP2K:17562] CEO_OPT TDDFT

[Anna Hehn]

Dear Yan,

please excuse the late reply. Yes, the structure of the state that is
optimized is printed in the xyz file.

Best regards

Anna


Am Sa., 27. Aug. 2022 um 06:14 Uhr schrieb yan huang <
huangtingyanyi at gmail.com>:

> 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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