[molpro-user] MULTI ms2 error

Cristopher Camacho ccamacho at linuxmail.org
Mon Dec 8 13:40:45 GMT 2008


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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