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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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Avogadro does not show negative frequencies from ORCA output file #901

Open Brakjen opened 6 years ago

Brakjen commented 6 years ago

I have an ORCA output file containing some negative frequencies, but when loaded into Avogadro these negative frequencies are not visible in the list of frequencies.

I am using Avogadro/Library version 1.2.0 Git revision c1fcc5b, Open babel version 2.3.90, , Qt version 4.8.7. And the output file was generated by ORCA version 4.0.1

ghutchis commented 6 years ago

Since vibrations are read in through Open Babel, this is is an OB bug, not an Avogadro one. I'd suggest posting a test file, though.