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

Pradeep Kumar chem.prad at gmail.com
Tue Aug 18 21:14:18 BST 2009


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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