[DFTB-Plus-User] Question about extended GFN-xTB parametrization

[Manuel Melle Franco]

Hello Mauro and Silvio,

xTB is the reference software for molecular, i.e. non-periodic, systems and
it is a brilliant piece of scientific software.
However, be aware that for periodic systems xTB only works in real space
and there is a documented bug that may give you trouble, so would refrain
of using it unless you really know what you are doing.

Alternative, also open source, CP2K has GFN1 since last year but it is not
user friendly.


regards

Manuel

On Fri, Dec 18, 2020 at 5:17 PM Silvio a Beccara <s.abeccara at gmail.com>
wrote:

> Hello Mauro,
>
> for the GFN1/2-xTB parametrisation you can use xtb (
> https://github.com/grimme-lab/xtb). It does it out of the box.
> Best,
>
> Silvio
>
> Il giorno mer 2 dic 2020 alle ore 11:14 Mauro Sgroi <
> maurofrancesco.sgroi at gmail.com> ha scritto:
>
>> Dear users,
>> I'm new to this mailing list. My name is Mauro Sgroi and I work at Centro
>> Ricerche FIAT in Italy.
>> I would be interested in the use of the parametrization GFN1-xTB (or the
>> GFN2 if possible) but from the dftb+ manual I cannot understand if it can
>> be used or not and how to use it.
>>
>> Maybe it was already discussed on this list.
>>
>> Could you please give me some guidance?
>>
>> Thanks in advance and best regards,
>> Mauro Sgroi.
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>


-- 
Manuel Melle-Franco <http://www.ciceco.ua.pt/manuelmelle> , Principal
Researcher
CICECO - Aveiro Institute of Materials & Department of Chemistry
Universidade de Aveiro, 3810-193, Aveiro, PORTUGAL
Office 29.3.34 , Phone  +351-234401423 (internal 24923)
Click the link to go to my: Google scholar <http://goo.gl/weodrs>
ResearchGate <http://www.researchgate.net/profile/Manuel_Melle-Franco/>
ORCID <http://orcid.org/0000-0003-1929-0477>

*Le véritable voyage de découverte ne consiste pas à chercher de nouveaux
paysages, mais à avoir de nouveaux yeux. Marcel Proust - A La Recherche du
Temps Perdu *
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20201218/37fae0c8/attachment.htm>