[Wien] equivalent-core approximation

[Michael Gurnett]

Sorry, but before I wrote the email I searched the mail archive for Z+1, ECA 
and equivalent core approximation without finding anything, with the 
exception of Peter's email in which he discusses Slater, Delta SCF and Z+1. 
Nowhere did I find any answers that I was looking for in the mailing list. 
If I have missed something please let me know.

Michael


----- Original Message ----- 
From: "Jorissen Kevin" <Kevin.Jorissen at ua.ac.be>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, February 23, 2005 11:44 PM
Subject: RE: [Wien] equivalent-core approximation


Now you are being lazy ;-).
We had many e-mails about this only a month or so ago.
Please check the archive, and come back with further questions if necessary.



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: wo 23-2-2005 23:17
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] equivalent-core approximation


I was reading the article

"Equivalent-core calculation of core-level relaxation energies in 
photoelectron spectroscopy: A molecular-orbital approach
JOURNAL OF CHEMICAL PHYSICS VOLUME 109, NUMBER 16 22 OCTOBER 1998

in which they use both the Z+1 neutral atom and also a Z+1 ionised atom to 
simulate the core-hole. Has anyone used either of these techniques with the 
Wien2k code. If so, which method is better, and what are the correct 
procedures to perform such calculations.

Thank you

----------------------------------------------------------------
Michael Gurnett
Dept. of Physics,
Inst. of Engineering Sciences, Physics and Mathematics,
Karlstad University,
S-651 88 Karlstad, SWEDEN
Tel. +46 54 700 2175, Fax. +46 54 700 1829,
Mobile phone +46 70 590 6495
E-mail: michael.gurnett at kau.se, WWW: http://www.ingvet.kau.se/fys/
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