[DFTB-Plus-User] A question about excited state calculations

[Mostafa Tavakoli]

Thank you very much

Sent from Mail for Windows 10

From: Bálint Aradi
Sent: ‏چهارشنبه,‏ ‏24 ‏مهر ‏1398 ‏11:38 ‏AM
To: dftb-plus-user at mailman.zfn.uni-bremen.de
Subject: Re: [DFTB-Plus-User] A question about excited state calculations

Dear Mostafa,

> I'm new in using DFTB but have some experience in other packages
> like ORCA. I was looking for a simple example (input file) for
> calculating singlet and triplet excited states of a molecule using
> DFTB package. I'm using DFTB+ version 19.1.

Unfortunately, DFTB+ Recipes does not contain examples for Casida-type
TD-DFTB calculations, yet. However, you could go to the test folder and
look up some inputs, as for example in

test/prog/dftb+/timedep/C4H6-Singlet
test/prog/dftb+/timedep/C4H6-Triplet

However, make sure to double check the input parameters when using test
inputs as templates, as the inputs in the test folder do not necessary
represent proper calculations but serve code testing.

  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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