CCL: translational and rotational mode frequencies



 Sent to CCL by: "Mozhdeh  Mohammadpour" [Mozhdehmohammadpour ..
 gmail.com]
 Dear CCLers
 Recently I encounter a paper with a table reporting translational and
 rotational in addition with vibrational frequencies, since they need these
 frequencies to construct partition functions. Actually there were no clues
 on using solid state calculations and just reported some abinitio
 calculations for a finite molecular cluster interacting with H2. I wonder
 how could be possible to calculate translational and rotational mode
 frequencies from first principle calculations?
 Thanks in advance,
 Mozhdeh
 P.S. the table I mentioned above is like this:
 Functional	omega(H2 X) cm-1
   PBE0        208, 224, 275, 145, 617, 4200
 mozhdehmohammadpour _ gmail.com