[CP2K-user] DFTB data file

[Travis]

Hi,

It's a file supplied just like the basis sets in the data/ 
directory, https://github.com/cp2k/cp2k/blob/master/data/xTB_parameters. 
You'll need version 7.1 (https://www.cp2k.org/version_history).

-T

On Saturday, December 19, 2020 at 4:56:47 PM UTC-5 mauro... at gmail.com 
wrote:

> 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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