[DFTB-Plus-User] Compiling with xTB

[Bálint Aradi]

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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