[DFTB-Plus-User] TD-DFTB3 calculations

MarĂ­a del Sagrario Rossano Tapia rossanot at ualberta.ca
Fri Nov 17 00:28:55 CET 2017


Hello

After performing some TD-DFTB2 calculations (using v. 1.3) I wanted to try
the same using DFTB3 so I did it; I launched a couple of calculations with
the keyword "ThirdOrderFull" set on.

Then I went over the documentation and I realized that the "Linear response
theory is currently implemented only for the SCC-DFTB level of theory...".
The latter confused me since during the TD-DFTB3 calculation  (or at least
what I thought the code was doing) no error message showed up and also, it
ended "successfully".

So I am wondering if the code only can perform time-dependent  calculations
at the DFTB2 level of theory and not for DFTB3. If that is the case, what
does the code calculate instead when you request a TD-DFTB3?

Thank you so much.
Best regards.
Maria
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