[molpro-user] spin singlet double excited state
matija.huzak at uhasselt.be
Wed Jun 29 09:57:08 BST 2011
I am trying to force molpto to calculate spin singlet B1g state of naphthalene by modifying numbers in occ and closed directive and in wf .
For the ground state Ag: occ,9,7,7,6,2,1,1,1;wf,68,1,0
For B1g I am puting : closed,9,7,7,6,2,1,1,0;occ,9,7,7,6,2,2,2,0;wf,68,4,0
I am constantly geting the error report from molpro : SYMMETRIES FROM ORBITAL RESTRICTIONS AND WF CARD NOT CONSISTENT: 4 4 MS2= 0 NOPEN= 2
When I put the folowing directive: closed,9,7,7,6,2,1,1,0;occ,9,7,7,6,2,2,2,0;wf,68,4,2 , I get result, but there is spin triplet instand of singlet.
Can anybody help me to over come this problem?
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