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Incomplete List of frequencies - Only 221 from 263 - ORCA 4.0.1- Metal Complex #932

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Robin1603 opened this issue Nov 7, 2019 · 0 comments

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@Robin1603
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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

@Robin1603 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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