Bugs item #1720880, was opened at 2007-05-17 12:33
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Category: Open Babel
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Donald Ephraim Curtis (dcurtis3)
Assigned to: Geoff Hutchison (ghutchis)
Summary: Optimization angle problem. C-C and C-C-C-C
Initial Comment:
If you build C-C and add H, the H’s are added in an eclipsed position (i.e. H-C-C-H angle is 0) but the lowest energy should be staggered (H-C-C-H angle 60). This is also not fixed in the geometry optimization. This also happens for larger molecules like C-C-C-C for some bonds.
You can respond by visiting:
https://sourceforge.net/tracker/?func=detail&atid=835077&aid=1720880&group_id=165310