[molpro-user] spin singlet double excited state

Kirk Peterson kipeters at wsu.edu
Wed Jun 29 18:04:44 BST 2011


note that the RHF program can calculate only high spin open shell states.  If you want the open shell singlet, I believe you'll have to use the mcscf program (multi).



On Jun 29, 2011, at 1:57 AM, Matija HUZAK wrote:

> 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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