Hi users!<br><br>I been trying to calculate first five states of methyl fluoride my input is as follows<br><br> ***,coupling constants<br> ***,coupling constants<br>  memory,350,m<br>  basis={h=aug-cc-pvtz,<br>         c=aug-cc-pvtz,<br>
         f=aug-cc-pvqz<br>         ECP,F,2,3,0;<br>         1; 2,1.000000,0.000000;<br>         1; 2,16.762800,96.241900;<br>         1; 2,19.857600,-4.581900;<br>         1; 2,0.031600,-0.001500;}<br>  geomtyp = xyz<br>  geometry = {5,<br>
  planar isomer<br>   c        0.000000    0.000000   -0.662299<br>   h        0.000000    1.065430   -0.898167<br>   h       -0.922689   -0.532715   -0.898167<br>   h        0.922689   -0.532715   -0.898167<br>   f        0.000000    0.000000    0.740922<br>
  end}<br> {rhf;occ,6,2;wf,16,1,0;orbital,2130.2,ignore_error;orbprint,5;}<br> {multi;occ,8,3;closed,3,0;wf,16,1,0;}<br> {mrci;option,maxit=100;occ,8,3;closed,3,0;wf,16,1,0;}<br> {multi;occ,8,3;closed,3,0;start,2130.2;wf,15,1,1;wf,15,2,1;}<br>
 {mrci;option,maxit=100;occ,8,3;closed,3,0;wf,15,1,1;state,3}<br> {mrci;option,maxit=100;occ,8,3;closed,3,0;wf,15,2,1;state,2}<br><br>but after doing rhf  and multi for a neutral ch3f mrci job has terminated by giving the following error <br>
<br>here is the part of output of the terminated job.<br><br> Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state 1.1)<br><br> ?Error: MCSCF not converged. This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive<br>
<br> GLOBAL ERROR fehler on processor   0<br><br>this termination has occurred in the mrci channel<br><br>could you please help me to get out of this.<br><br>thanks for ur help!!!!!!<br><br>Aleem.<br>