| 11:41:42 AM PST - Wed, Nov 27th 2013 |
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Hi Adam,
There are only three options here:
1. The spin state you are calculating is not the right spin state
2. The electronic state you are calculating is not the ground state
3. Within the approximations you are using these orbital occupations are actually correct
If 1. is the problem you adjust the number of alpha and beta electrons, if 2. is the problem then swapping orbitals within the alpha and beta manyfolds should solve it (is your state of the right spatial symmetry?). Ad 3. maybe you try turning symmetry off and see where the calculation wants to go in that case.
Best wishes, Huub
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