[molpro-user] multi: restrict card with different spin multiplicities

Sve N goretoffel at hotmail.de
Thu Dec 5 13:36:16 GMT 2013

Dear molpro users and developers,
is it in some way possible, to use the restrict card in a multi block, with different wf cards present, that define states of different spin multiplicity? I get the error
 ? Error
 ? illegal ms2
 ? The problem occurs in cicon
when I try this, leading to a simple check in cicon.F line 155, whether the multiplicity of a given configuration fits the one of the state (as far, as I understand it). But I don't understand why a different multiplicity should be a general problem, since in full ci mode of the cas, states of different multiplicity can be computed simultaneously...

An exemplary input, which works, if you either comment out the restrict, or one of the wf cards, but doesn't work with all three present is:



C     0.00     0.00     0.00
C     0.00     0.00     1.34
H     0.94     0.00    -0.54
H    -0.94     0.00    -0.54
H    -0.94     0.00     1.88
H     0.81    -0.47     1.88}


wf,16,1,0; state,1
wf,16,1,2; state,1


Thanks for any tips in advance,
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