[CP2K-user] [CP2K:17793] IR from Voronoi integration and TRAVIS

[Eric Patterson]

All,

I have no prior experience with CP2K or TRAVIS and I'm working through 
various ways to compute IR spectra via MD.  I have successfully created a 
*.voronoi file via &FORCE_EVAL --> &PRINT --> &VORONOI.  I can open this 
file in TRAVIS with travis -p test.voronoi, and it is recognized as a CP2K 
Voronoi file.  But I'm not sure which option in TRAVIS to choose to give me 
the IR spectrum.  None of the options seem quite right.  The closest seems 
to be to choose IR (old) and the choice (3) to read dipoles from the 
trajectory, but I have little confidence in that choice. Can anyone confirm 
the correct steps for me?

On a related note, it looks neither &VORONOI nor &E_DENSITY_BQB works with 
DFTB or xTB, correct (or any other semiempirical method, presumably)?  

Thanks,
Eric


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