[DFTB-Plus-User] Frequency calculation

[Amritpal ghumman]

Hello

I am calculating frequencies of vibrational modes of pyridine using
scc-dftb. When I compare them to experimental and dft calculated spectra
they look quite different. Is it possible to overcome this.

With Best Regards
Amritpal Singh
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20231012/1ee37d45/attachment.htm>