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Published 20 hours ago • verified publisher icon dftbplus

No Raman Intensities in Modes calculation

Open AndresOrtegaGuerrero opened this issue 2 years ago • 1 comments

I was wondering if in the current implementation of DFTB+ is possible to get Raman spectra in periodic systems ?

AndresOrtegaGuerrero avatar Aug 24 '23 13:08 AndresOrtegaGuerrero

After reading the manual it seems there is no direct way to get the Raman intensities, however in the 22.2 Release it mentions the IR/Raman are possible ? When doing the test for Benzene, it just prints freq. IR Polarisability ?

AndresOrtegaGuerrero avatar Sep 14 '23 14:09 AndresOrtegaGuerrero

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.

stale[bot] avatar Mar 13 '24 07:03 stale[bot]

This stale issue has been automatically closed.

stale[bot] avatar Apr 20 '24 03:04 stale[bot]