[CP2K-user] [CP2K:14414] Re: DFTB data file

[Mauro Sgroi]

Dear Travis,
thanks a lot for the information.
Best regards,
Mauro.


Il giorno dom 20 dic 2020 alle ore 01:36 Travis <polla... at gmail.com> ha
scritto:

> 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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