[CP2K-user] DFTB data file

[Travis]

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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