Does Avogadro currently support frequencies printed in a Molden file? The attached example opens in Avogadro (MacOS Avogadro2-15-09-24 nightly build) but the option to display the frequencies is greyed out.
Test.out (176.2 KB)
At the moment, no. I wasn’t aware that Molden supported vibrations. I can take a look – shouldn’t be too hard.
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Okay, I have an initial pull request:
It would be nice to have an example with IR or Raman intensities. I’m also not sure the vibration table is showing things correctly … the file you sent included the translation / rotations, but set the frequencies to 0.0 … but I think this confuses the dialog table.
Yeah I also think there is something funky with those MOLDEN frequencies (I think the relative order in the [FREQ] block is not consistent with the order in the [FR-COORD-NORM] section). They came out of CFour. I’ll see if I can generate frequencies in MOLDEN format from QChem.
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Here’s the QChem output
CO2_Freq_QChem.out (306.3 KB)
Here’s the MOLDEN file, which is printed at the end of that output.
CO2_Freq_QChem_molden.out (1.1 KB)
Great. The new version on the pull request reads that (with intensities).
I’ll still need to tweak a bit – the Cfour example will hang because it doesn’t have any intensities section.
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Okay, should be ready to merge once the builds check clean.
If you have other feature requests (e.g., spectroscopy examples?) please ask – I’m going to mark this particular thread as resolved.
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Will do - thank you very much!
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