[CPMD-list] IR and Raman

[Axel Kohlmeyer]

On Wed, 7 Jun 2006, BOUYER Frédéric 153746 wrote:

FB> Dear CPMD users,
FB>  

dear frédéric,

FB> I would like to know if CPMD can compute real IR and Raman
FB> intensities (and Hyper Raman ?), while computing vibrational
FB> frequencies.

the short answer is: no.

this should have been discussed before, so for the 
long answer, please see the mailing list archives.

regards,
     axel.

FB>  
FB> Many thanks in advance.
FB>  
FB> Regards,
FB>  
FB> Frédéric
FB> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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