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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Regular
Threads 4
Posts 207
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| 11:20:39 PM PST - Tue, Nov 22nd 2011 |
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Hi,
With regard to your first question:
charge 0
geometry units angstroms
[coordinates would be here]
symmetry c4v print
end
Have you checked to see if more atoms are being created as a result of the symmetry specified ?
Perhaps you want to do the following:
geometry units angstroms
[specify the coordinates of all the atoms]
end
Let the code determine the symmetry.
Best,
-Niri
niri.govind@pnnl.gov
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