Z-Matrix generator dismisses symmetry

Bugs item #2871402, was opened at 2009-10-01 16:59
Message generated for change (Tracker Item Submitted) made by nobody
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Category: Commands / Extensions
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Z-Matrix generator dismisses symmetry

Initial Comment:
When generating z-matrices, some dihedral angles get slightly wrong values (e.g. 0.02562 instead of 0.0 or 179.97438 instead of 180.0). Due to this error, the symmetry of some molecules gets lost.

The attached file contains the xyz file section of D6h benzene and the korresponding “wrong” z-matrix.


You can respond by visiting:
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