[molpro-user] ?ERROR: " MCSCF not converged"

syed aleem aleem3176 at gmail.com
Fri Mar 25 07:05:44 GMT 2011

Hi users!

I been trying to calculate first five states of methyl fluoride my input is
as follows

 ***,coupling constants
 ***,coupling constants
         1; 2,1.000000,0.000000;
         1; 2,16.762800,96.241900;
         1; 2,19.857600,-4.581900;
         1; 2,0.031600,-0.001500;}
  geomtyp = xyz
  geometry = {5,
  planar isomer
   c        0.000000    0.000000   -0.662299
   h        0.000000    1.065430   -0.898167
   h       -0.922689   -0.532715   -0.898167
   h        0.922689   -0.532715   -0.898167
   f        0.000000    0.000000    0.740922

but after doing rhf  and multi for a neutral ch3f mrci job has terminated by
giving the following error

here is the part of output of the terminated job.

 Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL (state

 ?Error: MCSCF not converged. This error exit can be avoided using the
IGNORE_ERROR option on the ORBITAL directive

 GLOBAL ERROR fehler on processor   0

this termination has occurred in the mrci channel

could you please help me to get out of this.

thanks for ur help!!!!!!

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20110325/8de9518c/attachment.html>

More information about the Molpro-user mailing list