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

[Alfred Worrad]

Hi Dr. Hutter,

I appreciate the response.

Thank you again,
Alfred

On Monday, May 17, 2021 at 9:34:53 AM UTC-4 jgh wrote:

> Hi
>
> the automatic calculation of Raman intensities in a vibrational frequencies
> run is not implemented. Of course you still get the frequencies and normal 
> modes.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Alfred Worrad" 
> Sent by: c... 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,
> Alfred
>
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