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cryos / avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
http://avogadro.cc/
GNU General Public License v2.0
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Incomplete Vibrations List #588

Open cryos opened 13 years ago

cryos commented 13 years ago

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

cryos commented 13 years ago

water-vibrations

Original comment by: nobody

cryos commented 12 years ago

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