Dear wien users I want to simulate the NiO compound in its ionic state. We know that the Ni and O atoms have in their neutral state the atomic numbers 28 and 8 respectively.
Now, if we want to study the ionic state of the compound Ni+2O-2, should we modify the atomic numbers to Z=26 for Ni and Z=10 for O, or the wien2k code do the operation instead of us? NB: When I change the Z number for Ni atom I found a change in the energy value. Best regards
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
