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

[Ben Hourahine]

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
> <mailto: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
>     <mailto: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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> -- 
> Manuel Melle-Franco
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> Principal Researcher 
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> Office 29.3.34 , Phone  +351-234401423 (internal 24923) 
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-- 
        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

The  Department is  a partner  in SUPA,  the Scottish
            Universities Physics Alliance

The University  of Strathclyde  is a  charitable body,
       registered in Scotland, number SC015263

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