Bugs item #3052121, was opened at 2010-08-24 10:45
Message generated for change (Tracker Item Submitted) made by lricard
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Category: Commands / Extensions
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Louis Ricard (lricard)
Assigned to: Nobody/Anonymous (nobody)
Summary: NWChem zmatrix
Initial Comment:
Hi all.
Using Avo to generate cartesian coordinate files for NWChem produces corect input, but zmatrix
has a number of problems. I could get a suitable file after editing as in the (crude) attached
example : in short, no atom numbers and no atom names in the zmatrix description plus an
additionnal “end” at the end of the “variables” section.
Looking forward for version 1.1,
Cheers,
Louis
You can respond by visiting:
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