[molpro-user] How to specify,specific reference in MRCI

[Andy May]

Pradeep,

This input file is not complete. Running exactly the input below
generates an error regarding unmatched brackets. After repairing this
there is the more serious problem of no geometry specification. Please
can you post the full input file?

Best wishes,

Andy

Pradeep Kumar wrote:
> Dear Moloro User's
> I want to do MRCI calculation with specific reference states,for that i
> prepare my input file as follows
> basis=vdz
> hf
> {casscf;
> occ,6,3,5,1;
> closed,2,0,0,0;
> wf,24,4,0;save,4040.1}
> {casscf;
> occ,6,3,5,1;
> closed,2,0,0,0;
> wf,24,4,0;save,4040.2;
> select;con,2,2,2,1,2,2,0,2,2,2,2,0,1}
> {casscf;
> occ,6,3,5,1;
> closed,2,0,0,0;
> wf,24,4,0;save,4040.3;
> select;con,2,2,1,2,2,2,0,2,2,2,2,0,1}
> {casscf;
> occ,6,3,5,1;
> closed,2,0,0,0;
> wf,24,4,0;save,4040.4;
> select;con,2,2,2,2,2,1,0,2,2,1,2,0,2}
> }
> {mrci;wf,24,4,0;SELECT,4040.1,4040.2,4040.3,4040.4
> }
> but in output file it showing floating point exception error in Entering
> the MRCI directive.Please help me how to do that
> Pradeep
> 
> 
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