[molpro-user] MULTI ms2 error

[Kirk Peterson]

Dear Cristopher,

if you are optimizing the CASSCF using a CSF basis you cannot state- 
average states of different
spin multiplicity.  In order to do this you need to use the (default)  
determinant method, i.e., completely
remove your config,csf line.

regards,

Kirk

On Dec 8, 2008, at 5:40 AM, 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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