[molpro-user] spin singlet double excited state

Matija HUZAK 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?

Thank you!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20110629/731a6d35/attachment.html>

More information about the Molpro-user mailing list