Local decomposition of raman spectrum in CP2K?

jnap... at gmail.com jnap... at gmail.com
Wed Aug 24 00:21:47 CEST 2016


Hello,

I am interested in using CP2K to compute a raman spectrum and am interested 
in decomposing it into local contributions, as suggested 
in http://scitation.aip.org/content/aip/journal/jcp/141/9/10.1063/1.4894425. 
However, the feature as implemented in CP2K does not seem to support this 
functionality, or at least it is not clear to me from the documentation 
(https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/POLAR.html). 
Does anybody know whether this is correct?

Thank you!
Joe
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