[molpro-user] MULTI ms2 error

[Peter Knowles]

Unfortunately it is not possible at present to do state-averaged  
calculations across several spin multiplicities using configuration  
state functions as basis. However, it is possible to do this  
calculation using a determinant (full-CI) basis, which can be achieved  
by removing the 'config,csf' command.
Peter
On 8 Dec 2008, at 13:40, Cristopher Camacho wrote:

> Dear All,
>
> I have been trying to run a CASSCF calculation with Molpro 2008.1  
> using the following input
>
> {multi
> occ,18,9,9,4,18,9,9,4
> closed,15,8,8,3,15,8,8,3
> config,csf
> wf,150,1,0;state,4;lquant,0,0,2,2
> wf,150,4,0;state,2;lquant,2,2
> wf,150,1,2;lquant,2
> wf,150,4,2;lquant,2
> wf,150,5,2;state,4;lquant,0,0,2,2
> wf,150,8,2;state,2;lquant,2,2
> wf,150,5,4;lquant,2
> wf,150,8,4;lquant,2
> {iterations;do,uncouple,1,to,5}
> accuracy,gradient=1.0D-6,econv=1.0d-9
> maxiter,50
> }
>
> but it always crashes with the following error
>
> ? Error
> ? illegal ms2
> ? The problem occurs in cicon
>
> I can't really see any error in my input, can anyone give me a hint  
> as of what is going on here?
>
> Thanks a lot.
>
> Cheers,
>
> ccamacho
>
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--
Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,  
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html