[CP2K-user] [CP2K:15374] Static Raman Frequencies and Intensities

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon May 17 13:34:45 UTC 2021


the automatic calculation of Raman intensities in a vibrational frequencies
run is not implemented. Of course you still get the frequencies and normal modes.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Alfred Worrad" 
Sent by: cp... at googlegroups.com
Date: 05/15/2021 02:43PM
Subject: [CP2K:15374] Static Raman Frequencies and Intensities

Dear all,
  I am new to CP2K and I was wondering if there is a way to calculate static Raman frequencies and intensities. I have seen a lot of resources/documentation that mention the use of AIMD, but I am not ready to jump to any molecular dynamics yet. I have seen that you can get static IR int/freq, but as far as Raman I only see the DO_RAMAN tag which gives the polarizability tensor. If the answer lies deeper in the documentation can someone please point me in a direction.
  Thank you in advance for your time,
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