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<DIV><FONT face=Arial size=2>Hello,</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>I've a molecule with an odd number of electrons and
I'd like to optimise the geometry using MCSCF gradients.
My</FONT></DIV>
<DIV><FONT face=Arial size=2>MCSCF includes CORE statement (frozen core
electrons/orbitals), and the CORE orbitals are taken from the previous RHF
calculation. However it seems MOLPRO</FONT></DIV>
<DIV><FONT face=Arial size=2>requires that for gradient calculations, the CORE
oribtals be taken from closed-shell SCF calculation. It complains
about RHF orbitals. </FONT></DIV>
<DIV><FONT face=Arial size=2>Is there a solution that will allow me to
carry out the optimisation?</FONT></DIV>
<DIV> </DIV>
<DIV><FONT face=Arial size=2>Thanks a lot,</FONT></DIV>
<DIV><FONT face=Arial size=2>Shai Ronen</FONT> </DIV></BODY></HTML>