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Subject: changcing conv criterion in gamess
From: Connie Chang <cc236@cornell.edu>
To: chemistry@ccl.net
In-Reply-To: <1045426971.2602.2.camel@auto0.summerhill>
References: <1045426971.2602.2.camel@auto0.summerhill>
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Date: 16 Feb 2003 15:25:23 -0500
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> Hi --
> 
> I was wondering if it's very detrimental to change the conv criterion to
> 4e-5 from the default of 1e-5.  The molecule I'm working on is having a
> hard time with the SCF convergence even after 1000 steps.  But would the
> result be meaningless if I did this?  I'm just doing a straight forward
> PM3 calculation.  I haven't utilized any options except for DAMP=.TRUE.
> because my energy was oscillating wildly...
> 
> Thanks
> 
> -Connie
> 
>