Local decomposition of raman spectrum in CP2K?
jnap... at gmail.com
jnap... at gmail.com
Tue Aug 23 22:21:47 UTC 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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