Bugs item #2802666, was opened at 2009-06-07 23:22
Message generated for change (Tracker Item Submitted) made by donovaly
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Uwe (donovaly)
Assigned to: Nobody/Anonymous (nobody)
Summary: geometry optimization stops too early
Initial Comment:
- open the attached file with Avogadro 0.9.6
- use the menu Extensions -> Optimize geometry
The geometry is optimized, but not fully - you can use the menu Extensions -> Optimize geometry about 40 times subsequently and the molecule geometry is still changing at every optimization run.
So the bug is that a single optimization run stops too early.
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=835077&aid=2802666&group_id=165310