[DFTB-Plus-User] Raman Spectra

[Amritpal ghumman]

Hello Prof

Thank you very much for your kind response.

I need to compare intensities of Raman Spectra of Pyridine and Pyridine on
Gold surface. I want to see how the Raman Intensities changes when Pyridine
is put on gold slab.

With Best Regards
Amritpal Singh



On Tue, Oct 25, 2022 at 2:01 PM Benjamin Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> 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
> ------------------------------
> *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
> *To:* dftb-plus-user at mailman.zfn.uni-bremen.de <
> dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Subject:* [DFTB-Plus-User] Raman Spectra
>
> CAUTION: This email originated outside the University. Check before
> clicking links or attachments.
> 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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