Open cryos opened 13 years ago
water-vibrations
Original comment by: nobody
The lowest energy vibrations are typically translations or rotations. That's why there are 3N-6 or 3N-5 vib modes. If these are really vibrations, please let me know how NWChem filters out the trans/rotational modes.
Original comment by: @ghutchis
Marilu Dick-Perez; marilulu@gmail.com Using an NWChem input file. The lower frequency vibrations are not displayed in the molecular vibrations window. I have tried several NWChem output files and they all have the same issue. I have included a file for water that does not display the zero cm-1 frequencies which I normally visualize in ecce.
The OS is LInux: Ubuntu 11.04
Reported by: *anonymous