Dear Diego
Both keywords can be used to define the initial atomic states and the total magnetization of the system in conjunction with the MULTIPLICITY keyword. The &BS section provides a more detailed (orbital resolved) control.
HTH
Matthias
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Hi Diego
For Fe(+3) d^5 spin-up try
&ALPHA
N 4 3
L 0 2
NEL -2 +4
&END ALPHA
&BETA
N 4 3
L 0 2
NEL -2 -6
&END BETA
Switch ALPHA and BETA for spin down.
.
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Dear Diego
That’s fine. Fe-q16 is a semi-core pseudopotentials with 3s^2 3p^6 4s^2 3d^6 as valence electrons and thus you have to consider the two 3s electrons from the 3s^2 3p^6 semi-core states.
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