vibrational analysis from MD

mottarello motta... at hotmail.com
Mon Jan 23 16:43:23 CET 2012


Hello,
 I want to simulate an Infrared spectrum or Raman spectrum from the
velocity matrix of a molecular dynamics calculation. I don't know if
cp2k is implemented with any tool or keyword to do this. Can someone
suggest me a way (cp2k tools or external code) tomanage the velocity
matrix and to acquire vibrational informations?
thanks a lot
Alessandro


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