Z-matrix of Avogadro vs Gaussview

Bugs item #2825731, was opened at 2009-07-23 02:38
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 of Avogadro vs Gaussview

Initial Comment:
not 100% sure, but the z-matrixin Avogadro (Gaussian type) and actual Gaussian z-matrix are different. I use Gaussian matrix for TURBOMOLE input and the one from Gausview works whereas the one from Avogadro doesn’t. One obvious difference is r instead of b in bond specification, others are not apparent. I attached Gaussview and Avogadro z-matrix of the same molecule


You can respond by visiting:
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