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<body class='hmmessage'><div dir='ltr'>Dear molpro users and developers,<br>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<br> ? Error<br> ? illegal ms2<br> ? The problem occurs in cicon<br>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...<br><br>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:<br><br>***<br>basis,sto-3g<br><br>Angstrom<br>geomtyp=xyz<br>geometry={<br>6<br><br>C 0.00 0.00 0.00<br>C 0.00 0.00 1.34<br>H 0.94 0.00 -0.54<br>H -0.94 0.00 -0.54<br>H -0.94 0.00 1.88<br>H 0.81 -0.47 1.88}<br><br>hf<br><br>{multi,<br>closed,7<br>occ,9<br>restrict,0,2,8.1<br>wf,16,1,0; state,1<br>wf,16,1,2; state,1<br>}<br><br>---<br><br>Thanks for any tips in advance,<br>Sven<br> </div></body>
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