[DFTB-Plus-User] Raman Spectra

[Benjamin Hourahine]

Hello Amritpal,

Do you want vibrational frequencies or also intensities (and if so, is this molecular or condensed phase, and/or resonant).

The vibrational frequencies can be obtained using the method described at
https://dftbplus-recipes.readthedocs.io/en/latest/moleculardynamics/startinggeometry.html#vibrational-modes
(if these are for q=0 vibrations).

Regards

Ben

       Dr. B. Hourahine, SUPA, Department of Physics,
     University of Strathclyde, John Anderson Building,
             107 Rottenrow, Glasgow G4 0NG, UK.
     +44 141 548 2325, benjamin.hourahine at strath.ac.uk

2013/4 THE Awards Entrepreneurial University of the Year
       2012/13 THE Awards UK University of the Year

    The University of Strathclyde is a charitable body,
         registered in Scotland, number SC015263
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From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Amritpal ghumman <amritpalghumman at gmail.com>
Sent: 24 October 2022 16:19
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Subject: [DFTB-Plus-User] Raman Spectra

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Hi

I want to calculate Raman Spectra Using DFTB+ calculation. Could you please suggest how to calculate it with some sample input.

With Best Regards
Amritpal Singh
University of Strathclyde
United Kingdom
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