[DFTB-Plus-User] Compiling with xTB

[Gautam Jha]

Dear Bálint,

Thank you so much for the quick reply and the solution.

Kind regards
Gautam
________________________________
Von: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> im Auftrag von Bálint Aradi <aradi at uni-bremen.de>
Gesendet: Dienstag, 18. Januar 2022 15:41:24
An: dftb-plus-user at mailman.zfn.uni-bremen.de
Betreff: Re: [DFTB-Plus-User] Compiling with xTB

Dear Gautam,

> I am trying to use xTB implemented in DFTB+ 21.2 version. The problem I
> am facing is during the calculation it says.
> "DFTB+ compiled without support for tblite library"
>
> I followed the compilation instructions step by step as given in
> "INSTALL.rst" file. Please suggest me the possible solutions to this issue.

Please make sure, that you set the WITH_TBLITE option in config.cmake to
TRUE or pass -DWITH_TBLITE=TRUE when you invoke cmake. The default
config currently compiles the code without xTB.

Alternatively, you may download the precompiled binary via the conda
package manager, which contains the xTB integration.

Best regards,

Bálint

--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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