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This repository has been archived by the owner on Sep 1, 2021. It is now read-only.
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
The text was updated successfully, but these errors were encountered:
Robin1603
changed the title
Incomplete List of frequencies - Only 221 from 263 - Metal Comples
Incomplete List of frequencies - Only 221 from 263 - ORCA 4.0.1- Metal Complex
Nov 7, 2019
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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
The text was updated successfully, but these errors were encountered: