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<body class='hmmessage'><div dir='ltr'>Hi, Dear Molpro community,<br><br>is there a way to treat states with
different spins and symmetries in multi-state CASPT2 and multi-state
MRCI simultaneously? If so, how to specify them? I tried to use the same
command as CASSCF but it didn't work:<br><br>{rs2<br>mix=3<br>wf,28,1,5<br>state 1<br>wf,28,2,5<br>state 1<br>wf,28,2,3<br>state 1}<br><br>it
turns out the calculation always defaults to only one symmemtry and one
spin (i.e.,wf,28,1,5), even if different spins and symmetries were
already used in the preceding CASSCF calculation.<br><br>thanks a lot<br><br>sincerely<br><br>yang<br><br> </div></body>
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