[Wien] final states and case.inc

[Michael Gurnett]

Does this mean I should remove half an electron from the p1/2 state and then 
do the same for the p3/2 state and then take the weighted average of the two 
energies to get the 2p final state?, or is the general practice just to do 
one of them and present only energy data that doesn't include 2pp (this is 
for comparison to surface core level shift data)

regards

Michael
----- Original Message ----- 
From: "Jorissen Kevin" <Kevin.Jorissen at ua.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, September 30, 2004 4:19 PM
Subject: RE: [Wien] final states and case.inc


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