[molpro-user] simultaneous treatment of states with different spins and symmetries in multi-state CASPT2 and MRCI
yang13404 at hotmail.com
Thu Oct 24 19:11:13 BST 2013
Hi, Dear Molpro community,
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:
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.
thanks a lot
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