avogadro icon indicating copy to clipboard operation
avogadro copied to clipboard

Published 20 hours ago • verified publisher icon cryos

Avogadro does not show negative frequencies from ORCA output file

Open Brakjen opened this issue 6 years ago • 1 comments

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

Brakjen avatar Apr 13 '18 07:04 Brakjen

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.

ghutchis avatar Apr 13 '18 15:04 ghutchis