Geometry optimization stops too early

Feature Requests item #2802663, was opened at 2009-06-07 23:11
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 molecul 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=835080&aid=2802663&group_id=165310