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<DIV><FONT face=Arial size=2>Hello Wien users,</FONT></DIV>
<DIV><FONT face=Arial size=2>I want to know how to change the inst file to
reflect the difference between a high spin and low spin state.
I</FONT></DIV>
<DIV><FONT face=Arial size=2>I am working with Fe2O3 and would like to keep 5
spin -unpaired electrons. </FONT></DIV>
<DIV><FONT face=Arial size=2>Also, how would a inst file change from a Fe atom
which has 8 electrons in outer shell to a Fe 3+ (in the ionic state) which has 5
outer electrons or a Fe2+ which has 6 outer electrons.</FONT></DIV>
<DIV><FONT face=Arial size=2>Please suggest.</FONT></DIV>
<DIV><FONT face=Arial size=2>Thank you for your time,</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial
size=2>---------------------------------------------------------------------------------</FONT></DIV>
<DIV><FONT face=Arial size=2>Dr (Ms) Chandrika Varadachari<BR>Raman Centre for
Applied and Interdisciplinary Scioences<BR>16 A Jheel Road<BR>Calcutta
700075<BR>India</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Tel : 91-33-24830029<BR>Fax 91-33-24180610<BR><A
href="http://www.rcais.org.in">www.rcais.org.in</A> </FONT></DIV></BODY></HTML>