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<DIV><FONT face=Arial size=2>Hello,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>In a calculation of RHF for a doublet open shell
system, I noted some orbitals were not ordered correctly by the orbital
energy. Is this a bug (if yes I can supply the code)?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>In a subsequent MCSCF I declare
closed,14,9,4,2 and the RHF orbitals 13.1,14.1 have this
problem (they are higher in energy then 15.1-17.1 !). Can this
cause a problem? </FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>I also noted sometimes (in other cases, other
systems) their is energy ordering problem in the MCSCF natural
orbitals.</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Many Thanks,</FONT></DIV>
<DIV><FONT face=Arial size=2>Shai Ronen</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>--------------------</FONT></DIV>
<DIV><FONT face=Arial size=2>Shai Ronen<BR>School of Chemistry<BR>Tel Aviv
University<BR>Tel Aviv 69978<BR>Israel<BR>Phone: 972-3-6405910<BR>Fax:
972-3-6405911</FONT></DIV></BODY></HTML>