[CP2K-user] DFTB data file

[Mauro Sgroi]

Dear Travis,
are the parameters for xTB already coded inside CP2K? 
Or should they be supplied togheter with the input file?

Thanks a lot and best regards,
Mauro Sgroi.



Il giorno sabato 19 dicembre 2020 alle 18:02:21 UTC+1 Travis ha scritto:

> Hi,
>
> DFTB parameters are very limited, https://dftb.org/parameters/download
>
> You might try XTB as well. It's available for every element (or most 
> every). 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB.html; 
> publication list on Stefan Grimme's Github page, 
> https://github.com/grimme-lab/xtb
>
> -T
>
> On Saturday, December 19, 2020 at 9:51:42 AM UTC-5 ea... at gmail.com 
> wrote:
>
>>  hello 
>> I would like to use DFTB to simulate some substances, but there are some 
>> elements and their associated files that are not available.Are there any 
>> others like this? 
>> Thank you in advance for your help!  
>>
>> Best regards，
>> Evelyn 
>>
>>
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