|Posted on Monday, November 19, 2007 - 5:19 pm: |
I am trying to run a Geometry Optimization on methoxy substituted salicylaldehyde, but the jobs fail in GAMESS. The jobs run in MOPAC. Unsubstituted salicylaldehyde runs in GAMESS. I've uploaded the raw output file. Any thoughts?
Post Number: 31
|Posted on Monday, November 19, 2007 - 6:09 pm: |
GAMESS is simply running out of iterations on the geometry optimization. You can try increasing the maximum number of iterations by adding
$STATP NSTEP=100 $END
to your input file.