Bugs item #2734399, was opened at 2009-04-05 16:02
Message generated for change (Tracker Item Submitted) made by mbanck
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Category: Interface
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Michael Banck (mbanck)
Assigned to: Nobody/Anonymous (nobody)
Summary: vibrations: list of frequencies not sorted
Initial Comment:
The list of frequencies in the vibrations dialog is not sorted according to their frequency; avogadro just displays what it gets from OpenBabel. E.g. MOLPRO outputs imaginary frequencies last, so they are at the end.
Some QM codes might output vibrations sorted by irrep and not by frequency, which would result in a confusingly sorted list in avogadro.
I think OpenBabel is OK in not guaranteeing a sorting order, and avogadro should do that, but maybe people disagree and this bug should get reassigned to OpenBabel.
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=835077&aid=2734399&group_id=165310