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