[DFTB-Plus-User] IR spectrum simulation
daniele.selli at unimib.it
Fri Jun 14 17:33:43 CEST 2019
I am trying to simulate the IR spectrum of a molecule (benzene as test
case). Despite the fact that the MODES module allows to print out the
frequencies (in the harmonic approx.), I cannot find any way to print
Is it possible to do that?
Thank you for your help,
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the DFTB-Plus-User