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<DIV><FONT face=Arial color=#0000ff size=2>Hello,</FONT></DIV>
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<DIV><FONT face=Arial color=#0000ff size=2>I've a system comprising of two
atomic oxygen and one Iodine atom, they are infinitely separated at dissociation
limit. Using Molpro, I did HF calc. but got wrong orbitals with Iodine
(n+1)s orbitals twice and no electron in py or
pz orbitals, and one of the atomic oxygen contains one extra electron
in p orbitals (2p5). By rotating the orbitals, I got ionic atoms with high
dipole moment value and the electron occupancy wasn't correct. How can I
get correct atomic orbitals for neutral atomic dissociation
limit?</DIV>
<P class=MsoNormal><FONT face=Arial color=blue size=2><SPAN
style="FONT-SIZE: 10pt; COLOR: blue; FONT-FAMILY: Arial">Thanks</SPAN></FONT></P>
<P class=MsoNormal><FONT face=Arial color=blue size=2><SPAN
style="FONT-SIZE: 10pt; COLOR: blue; FONT-FAMILY: Arial"></SPAN></FONT><FONT
face=Arial color=blue size=2><SPAN
style="FONT-SIZE: 10pt; COLOR: blue; FONT-FAMILY: Arial">Antara</SPAN></FONT></P></FONT>
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<DIV><FONT face=Arial color=#0000ff size=2>Antara Dutta<BR>Emerson Center for
Scientific Computation <BR>& Deptt. of Chemistry,<BR>Emory
University,<BR>Atlanta, GA 30322, USA. </FONT></DIV></BODY></HTML>