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Pete Smith
Unregistered guest
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?
application/force-downloadRaw Output
methoxysalicylaldehyde.output.log.txt (468.5 k)
JR Schmidt
Moderator
Username: Schmidt

Post Number: 31
Registered: 11-2006
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.

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