[molpro-user] spin singlet double excited state

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Wed Jun 29 14:24:39 BST 2011

Molpro's Hartree-Fock program deals only with closed shell or high-spin open-shell, and in particular open-shell singlets are not possible. It is, however, possible to do this with the MCSCF module.
On 29 Jun 2011, at 09:57, 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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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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