Diatomic system energy calculation


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Forum Regular
5:38:36 AM PST - Wed, Dec 26th 2018
Use the z-axis as your symmetry axis, i.e.

geometry
Be 0.0 0.0 0.0
He 0.0 0.0 3.0
symmetry c2v
end

also note that I put in the symmetry as c2v rather than c4v since TCE only works with Abelian groups.