[DFTB-Plus-User] A question about excited state calculations
aradi at uni-bremen.de
Wed Oct 16 10:08:07 CEST 2019
> 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
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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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