[Wien] final states and case.inc

[Jorissen Kevin]

Yes !
These lines correspond to p1/2 and p3/2 electrons, respectively.
 
 
 
Kevin Jorissen
 
EMAT - Electron Microscopy for Materials Science   (http://webhost.ua.ac.be/emat/)
Dept. of Physics
 
UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium
 
tel  +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Michael Gurnett
Verzonden: do 30-9-2004 14:15
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] final states and case.inc


The file case.inc has the following entries for Si (2p states have been treated as core)
 
 4 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)

Now I would like to remove half an electron from the Si 2p state. My question is does it make a diiference if I remove it from the second from last or the last row.
 
 
Thanks.........
 
Michael
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