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<DIV><FONT face=Arial size=2>Thanks Kevin and Stefaan for your
answers</FONT></DIV>
<BLOCKQUOTE dir=ltr
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=michael.gurnett@kau.se href="mailto:michael.gurnett@kau.se">Michael
Gurnett</A> </DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=wien@zeus.theochem.tuwien.ac.at
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Friday, November 07, 2003 5:34
PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] valence energies</DIV>
<DIV><BR></DIV>
<DIV><FONT face=Arial size=2>I know this topic was discussed previously, but
I'm a little confused</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I have a system containing Ge, Li and H atoms. In
the case of Ge the cutoff energy is such that the 3d, 4s and 4p electrons are
treated as valence electrons. Looking in the scf1 file I find</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM
Ge1
<BR> OVERALL ENERGY
PARAMETER IS
0.3000<BR> OVERALL BASIS
SET ON ATOM IS LAPW<BR>
E( 2)= -1.7550 E(BOTTOM)=
-1.950 E(TOP)=
-1.560<BR>
APW+lo<BR> E(
2)=
0.3000<BR>
LOCAL ORBITAL<BR> E(
0)=
0.3000<BR>
APW+lo<BR> E(
1)=
0.3000<BR>
APW+lo<BR></FONT></DIV>
<DIV><FONT face=Arial size=2>if the 3d electrons have an energy of -1.7550,
where are the energies for the 4s and 4p electrons. Also where is the split of
the 3d electrons. </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>With the chosen cutoff energy, analysis in w2web
is reporting 0 ryd for all H and Li atoms, and in the scf1 file for
H</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2> ATOMIC SPHERE
DEPENDENT PARAMETERS FOR ATOM H 1
<BR> OVERALL ENERGY
PARAMETER IS
0.3000<BR> OVERALL BASIS
SET ON ATOM IS LAPW<BR>
E( 0)=
0.3000<BR>
APW+lo</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>so where do I find the 1S energies</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Li is similar 0 ryd for core and</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2> ATOMIC SPHERE
DEPENDENT PARAMETERS FOR ATOM Li1
<BR> OVERALL ENERGY
PARAMETER IS
0.3000<BR> OVERALL BASIS
SET ON ATOM IS LAPW<BR>
E( 0)=
0.3000<BR>
APW+lo<BR> E(
0)= -3.5225 E(BOTTOM)= -3.720
E(TOP)=
-3.325<BR>
LOCAL ORBITAL</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>for valence. Could someone explain this. I want
to do core-level calculations on the 3d Ge electrons and I'm guessing that
treating these as core would be incorrect as the energies are so
high.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks </FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Michael</DIV></BLOCKQUOTE></FONT></BODY></HTML>