scf: no. of closed-shell electrons is not even!


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Forum Regular
12:20:39 AM PST - Wed, Nov 23rd 2011
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