search

ghutchis / avogadro

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
http://avogadro.cc/
GNU General Public License v2.0
2 stars 0 forks source link

Imaginary Frequencies #667

Closed ghutchis closed 8 years ago

ghutchis commented 11 years ago

When viewing Vibrations in Avogadro, imaginary frequencies appear to be omitted from the list. Any ideas on why this is the case?

Reported by: *anonymous

ghutchis commented 11 years ago

To answer your question: from what I have read this is caused by openbabel removing frequencies while opening the file (apparently Avogadro is depended on openbabel for that).

Developers: PLEASE get a workaround working for this. Viewing imaginary vibrational modes is a required part of the process for chemical research.

Original comment by: *anonymous