[Wien] equivalent-core approximation

[Michael Gurnett]

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

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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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