| 9:18:49 AM PDT - Tue, Jul 23rd 2013 |
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Guillaume
could you please try an atom where all shells are completely filled, e.g. a gas such as
helium or neon?
If you need to compute DFT atomic energies, the situation requires to somewhat enforce spherical symmetry
and there a few different ways to do it ... and it is possible that Molpro is doing that.
In the case of atoms with completely filled shells there is not any ambiguity of the sort mentioned above.
Cheers, Edo
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