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<DIV><FONT face=Arial size=2>I was reading the article</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>"</FONT><FONT face=Arial size=2><FONT face=Arial
size=4><FONT size=2>Equivalent-core calculation of core-level relaxation
energies </FONT><FONT size=2>in photoelectron spectroscopy: A molecular-orbital
approach</FONT></DIV>
<DIV></FONT><FONT face="Times New Roman" size=2>
<P align=left>JOURNAL OF CHEMICAL PHYSICS VOLUME 109, NUMBER 16 22 OCTOBER
1998</P></FONT></FONT></DIV>
<DIV><FONT face=Arial size=2>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.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thank you</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>----------------------------------------------------------------<BR>Michael
Gurnett<BR>Dept. of Physics,<BR>Inst. of Engineering Sciences, Physics and
Mathematics,<BR>Karlstad University,<BR>S-651 88 Karlstad, SWEDEN<BR>Tel. +46 54
700 2175, Fax. +46 54 700 1829,<BR>Mobile phone +46 70 590 6495<BR>E-mail: <A
href="mailto:michael.gurnett@kau.se">michael.gurnett@kau.se</A>, WWW: <A
href="http://www.ingvet.kau.se/fys/">http://www.ingvet.kau.se/fys/</A><BR>-----------------------------------------------------------------<BR></FONT></DIV></BODY></HTML>