[molpro-user] spin singlet double excited state

[Matija HUZAK]

Hi, 

 

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?

Thank you!
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