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Date: Wed, 15 Jun 2005 13:10:07 -0700 (PDT)
From: mernst@tricity.wsu.edu
Subject: vibrational frequencies by classical MD
To: nwchem-users@emsl.pnl.gov
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Hello,

I would like to calculate vibrational frequencies for a molecule using
only classical molecular dynamics. The nwchem manual mentions vibrational
frequencies in conjunction only with quantum methods. Is there some way I
can direct nwchem to calculate vibrational frequencies with MD, or use
output of an MD simulation to find vibrational frequencies? Thank you for
your attention.

Matt Ernst
WSU Tri-Cities