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<p>Hi, </p><p> </p><p>I am trying to force molpto to calculate spin singlet B1g state of naphthalene by modifying numbers in <i>occ</i> and <i>closed</i> directive and in <i>wf </i>.</p><p>For the ground state Ag: <i>occ,9,7,7,6,2,1,1,1;wf,68,1,0</i></p><p> </p><p>For B1g I am puting : <i>closed,9,7,7,6,2,1,1,0;occ,9,7,7,6,2,2,2,0;wf,68,4,0</i></p><p> </p><p>I am constantly geting the error report from molpro : SYMMETRIES FROM ORBITAL RESTRICTIONS AND WF CARD NOT CONSISTENT: 4 4 MS2= 0 NOPEN= 2</p><p> </p><p>When I put the folowing directive: <i>closed,9,7,7,6,2,1,1,0;occ,9,7,7,6,2,2,2,0;wf,68,4</i><i>,2 ,</i><i> I get result, but there is spin triplet instand of singlet.</i><i><br /></i></p><p> </p><p><i>Can anybody help me to over come this problem?</i></p><p><i>Thank you!</i></p>
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