Author Topic: Involved question on scf/dft calculation for open-shell with partial occupations  (Read 2254 times)

evgeniy

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Hello,

I am interested in a open-shell scf/dft calculation (with the dscf module)
for a system wich belongs to a non-Abelian point group. The open-shell is degenerate: 1 electron
over 3 degenerate orbitals. In this case, I assume it is more correct to specify partil equal
occupation (1/3) for these 3 orbitals (which would keep their degeneracy)
rather than placing 1 electron on one of these orbitals (which would destroy
the degeneracy). I wonder if the calculation with partial occupations (done with dscf) is in this case
basically equivalent to a GVB calculation? (I mean the same mashinary as in GVB is used).
Thanks!

Best regards,
Evgeniy