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.
I'm using Avogadro 1.2.0 (Open Babel 2.3.9, Qt 4.8.6)
on Windows 10.
I did calculations with ORCA 4.0.1 on rhenium carbonyl complexes with ~88 Atoms
and with ~260 normal modes (the 6 non-contributing frequencies are already omitted).
When I read in the orca.out files after (analytical) frequency calculations,
Avogadro correctly display the molecular structure and also open the "Vibrations" side window with frequencies and intensities
BUT, Avogadro only prints the first ~220 modes .... Depending on the structure there are at least 30 vibrational modes missing.
Hi,
I'm using Avogadro 1.2.0 (Open Babel 2.3.9, Qt 4.8.6) on Windows 10.
I did calculations with ORCA 4.0.1 on rhenium carbonyl complexes with ~88 Atoms and with ~260 normal modes (the 6 non-contributing frequencies are already omitted).
When I read in the orca.out files after (analytical) frequency calculations, Avogadro correctly display the molecular structure and also open the "Vibrations" side window with frequencies and intensities
BUT, Avogadro only prints the first ~220 modes .... Depending on the structure there are at least 30 vibrational modes missing.
Can somebody suggest any solutions ?
best, Robin Ph.D. student