[molpro-user] Problem with RS2 using reference SA-CASSCF averaged over different ionization/spin states

[Seth Olsen]

HI Molpro-User,

I’m trying to use the RS2 gradient engine to optimize the structure of one state from a SA-CASSCF reference averaged over four different states with different spin and electron number (singlet, triplet, oxidized, reduced states).  I want to optimize the singlet, but I am running into a problem.  The RS2 doesn’t want to work, and complains that the spin is wrong.  It objects to the specification of a singlet state symmetry, and stops with an error stating that ms2=2 was used in the SA-CASSCF (this is not true, really; the SA-CASSCF was averaged over both singlet and triplet states as the attached output will show).  What am I doing wrong?  The complete output (bzipped) is attached.  Here are the multi & rs2 decks:

{mcscf
 start,2140.2
 occ,49
 closed,43
 config,det
 wf,90,1,0
 state,1
 wf,90,1,2
 state,1
 wf,91,1,1
 state,1
 wf,89,1,1
 state,1
 canorb,2140.2;dm
 }

 {rs2
 orbit,2140.2
 occ,49
 closed,43
 core,17
 noexc
 wf,90,1,0
 state,1,1
 }
and here is the error message:
 Number of optimized states:  1  Roots:   1
 Number of reference states:  1  Roots:   1

 ms2=0 but ms2 was 2 in mcscf
 ? Error
 ? Inconsistent Spin
 ? The problem occurs in check_rs2occ

 GLOBAL ERROR fehler on processor   0


Many Thanks,
Seth
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