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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
574 stars 144 forks source link

XTB link GRRM #498

Open small-bamboo opened 3 years ago

small-bamboo commented 3 years ago

Dear professors Can XTB develop a interface with GRRM, using the speed of XTB will greatly improve the calculation efficiency. Thanks

awvwgk commented 3 years ago

xtb offers the possibility to interface with external frameworks by various means. We support interfaces with some projects officially, like QCEngine, ASE and DFTB+ and there are also several community maintained interfaces available.

Feel free to develop an interface to your project, I can't promise that we will make it available upstream, but we try to make it easy to create and maintain interfaces for other frameworks as well.

awvwgk commented 2 years ago

Just found a project at https://github.com/npe1011/grrm2xtb which seems to provide an interface between GRRM and xtb.

small-bamboo commented 2 years ago

Thanks very much

------------------ Original ------------------ From: Sebastian Ehlert @.> Date: Sat,May 28,2022 10:53 PM To: grimme-lab/xtb @.> Cc: small-bamboo @.>, Author @.> Subject: Re: [grimme-lab/xtb] XTB link GRRM (#498)

Just found a project at https://github.com/npe1011/grrm2xtb which seems to provide an interface between GRRM and xtb.

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