[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.

We will be needing Raman Spectra with Intensities both Resonant and
Non-Resonant.

With Best Regards
Amritpal Singh


On Tue, Oct 25, 2022 at 3:04 PM Amritpal ghumman <amritpalghumman at gmail.com>
wrote:

> 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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>
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