Subject: Re: CCL:optimization steps in qst3 calculation

From: Kadir Diri <kadir <> visual1.chem.pitt.edu>
Date: Fri, 25 Mar 2005 00:57:53 -0500

Hi! Do you mean the program crashes or just stops because it exceeds 
some default number of cycles?
Why don`t you just take the last geometry and use it as a guess for the 
TS and start over.
kadir

Jim Pfaendtner wrote:

>Hi,
>
>I'm using G03 to optimize to a TS using QST3.  It seems that after 100
>optimization steps/cycles the calculation always crashes.  I have used
>opt(qst3,maxcycle=XXX) and changed XXX from 200 to 800 with no luck. 
>Every time I get 100 cycles, no more.  I haven't had any luck restarting
>the calculations, either, with QST3.  I've tried opt(restart,.....) and
>geom=allcheck guess=read.
>
>Does anyone know how I can fix this? 
>
>Thanks,
>Jim
>
>
>
>
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