[DFTB-Plus-User] TD-DFTB recipes

[Bálint Aradi]

Dear Toufik,

I guess, you are using a binary without ARPACK support, which is needed 
for TD-DFTB with Casida formalism.

In case, you use the binaries from conda (recommended) use 
dftbplus=22.1=nompi_*

Best regards,

Bálint


On 14.06.22 13:21, toufik essakhri wrote:
> Dear all,
> 
> I just copy the input file from DFTB recipes to run td-dftb calculations
> https://dftbplus-recipes.readthedocs.io/en/latest/linresp/rangeseparated.html 
> <https://dftbplus-recipes.readthedocs.io/en/latest/linresp/rangeseparated.html>
> But the job exit with following warning and error:
> 
> WARNING!
> -> The following 1 node(s) have been ignored by the parser:
> (1)
> Path: dftbplusinput/ExcitedState/Casida
> Line: 24-28 (File: dftb_in.hsd)
> 
> ERROR!
> -> Code halting due to the presence of errors in dftb_in file.
> 
> PS: I am using DFTB+ 21.2 version
> 
> Best regards,
> Toufik
> 
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-- 
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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