[molpro-user] simultaneous treatment of states with different spins and symmetries in multi-state CASPT2 and MRCI‏

[Yang Yang]

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:

{rs2
mix=3
wf,28,1,5
state 1
wf,28,2,5
state 1
wf,28,2,3
state 1}

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.

thanks a lot

sincerely

yang

 		 	   		  
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