Subject: CCL: EF optimization in MOPAC 7

From: "Axel Mathieu" <AMathieu :a: tranzyme.com>
Date: Tue, 8 Feb 2005 10:17:56 -0500

Dear CCL'ers,
 
I've been running some AM1 calculations and whenever EF is used it never performs the optimization for more than 100 cycles. I've tried increasing ITRY and CYCLE but it still stays stuck at the default 100 cycles. Am I missing something here? Is this a bug in MOPAC 7?
 
Here are the keywords used: XYZ MMOK AM1 T=1D LET GNORM=0.01 NOINTER DUMP=60 EF ITRY=1000
Thanks for your help ...
 
APM