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

Manuel Melle Franco manuelmelle at gmail.com
Fri Dec 18 20:32:31 CET 2020


Those are brilliant news Ben, we use DFTB+ and xTB a lot,  and I am
looking forward to use it in DFTB+, especially for periodic calculations!

regards

Manuel

On Fri, Dec 18, 2020 at 5:38 PM Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Dear all,
>
> the roadmap is for the 21.1 Spring release to have GFN1 for the various
> boundary conditions.
>
> Regards
>
> Ben
> On 18/12/2020 17:33, Manuel Melle Franco wrote:
>
> 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
>> <https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Fgithub.com%2Fgrimme-lab%2Fxtb&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C07c5bd7d08714dbbbddf08d8a37b20f2%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637439096529183190%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=dc9xjaQO2yfqJKI%2Bo2jHfRngs4GoSBhb%2BAB%2BR4YAov0%3D&reserved=0>).
>> 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.
>>>
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>>>
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>>
>
>
> --
> Manuel Melle-Franco
> <https://eur02.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.ciceco.ua.pt%2Fmanuelmelle&data=04%7C01%7Cbenjamin.hourahine%40strath.ac.uk%7C07c5bd7d08714dbbbddf08d8a37b20f2%7C631e0763153347eba5cd0457bee5944e%7C0%7C0%7C637439096529203172%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C1000&sdata=jLu645WlYBsEgOmTaAjn9oUTbLdlT69iHTfWIfpvs08%3D&reserved=0>
>  , Principal Researcher
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> Universidade de Aveiro, 3810-193, Aveiro, PORTUGAL
> Office 29.3.34 , Phone  +351-234401423 (internal 24923)
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> *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 *
>
>
> _______________________________________________
> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>
> --
>         Dr.  B.  Hourahine,  Senior  lecturer
>             SUPA, Department  of  Physics,
>              University  of  Strathclyde,
>               John  Anderson  Building,
>           107 Rottenrow, Glasgow G4 0NG, UK.
>   +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
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-- 
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 *
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