I want to calculate the energy of Fe atom. In G09, orbitals occupancies are integer and accordingly one electron occupies one of the down spin d states. This makes the d state non degenerate. So, I would appreciate if somebody kindly inform me the way to calculate the atom energy.
The ground state electron configuration for Fe is [Ar],3d6,4s2 . If you provide Gaussian with the proper multipilicty (2S+1 = 5), you should obtain the proper energy for the proper 5D4 term.
Dear Bartosz Trzaskowski,
The occupancy of one electron in all down spin d states is equally probable which demands for all degenerate down spin d states.
Is it possible to get degenerate down spin d states in G09 for Fe atom to get proper energy?
Select your desired method. In the charge and multiplicity type 0 5
and in the molecular specification just type Fe and run single point calculation,. That is all.
Dear Sayyed Faramarz Tayyari,
I want to get all down spin d states to be degenerate, because these states are equally probable i.e all these states have fractional occupancy.
I want to get energy for Fe atom having all down spin d states having equal fractional occupancy.
Thank you
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