non-resonant Raman spectra in periodic system

[oandr...@gmail.com]

Dear CP2K group, 

I was wondering if given the new release of cp2k 23.1, Is it possible to compute the Raman spectra on a periodic system (using a supercell, like a nanoribon or a 2D material) via VIBRATIONAL_ANALYSIS calculation and using the linear response in FORCE_EVAL/PROPERTIES/LINRES/POLAR ?

I was wondering if you could comment on the limitations (if possible) it might present

best

Andres Ortega-Guerrero

[Jürg Hutter]

Hi

IR and Raman intensities calculated from the vibrational analysis module
have been recently updated and checked against other codes for molecular
systems.
Raman intensities should be available also for periodic systems if you
specify PERIODIC_DIPOLE_OPERATOR T in the
FORCE_EVAL/PROPERTIES/LINRES/POLAR section. However, I'm not aware of
any tests of this combination of options.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of oandr...@gmail.com <oandr...@gmail.com>
Sent: Thursday, September 7, 2023 4:13 PM
To: cp2k
Subject: [CP2K:19230] non-resonant Raman spectra in periodic system

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[Andres Ortega]

Dear Prof Hutter, 

 thank you for your reply! 

best 

Andres Ortega-Guerrero

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