set orbital occupation number

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2:49:56 PM PDT - Tue, Oct 30th 2012
By reordering the orbitals you can occupy molecular orbitals with different symmetry or different character and thereby affect the number of Ni or P electrons in the occupied orbitals. Bert Quote:Tiechong Oct 30th 6:25 pm is there a way to set the orbital occupation number, for example, define a Ni atom as Ni2+ or Ni3+? or define a P atom as P3- or P2-