From owner-chemistry*- at -*ccl.net Sat Mar  4 21:45:01 2006
From: "John McKelvey jmmckel%x%attglobal.net" <owner-chemistry]~[server.ccl.net>
To: CCL
Subject: CCL: force calculation on mopac
Message-Id: <-31109-060304213225-15073-xCzvlNjqCAJllThp2gFCwA]~[server.ccl.net>
X-Original-From: John McKelvey <jmmckel::attglobal.net>
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Date: Sat, 04 Mar 2006 21:27:04 -0500
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Sent to CCL by: John McKelvey [jmmckel---attglobal.net]
In earlier versions of MOPAc such as '93 or '97 on could choose EF for 
the optimizer and also add GNORM=0.0001 LET DDMIN=0 SCFCRT=1.d-10 ...

Regards,

John McKelvey


Gon alo Justino goncalo.justino * zmail.pt wrote:

>Sent to CCL by: "Gon  alo  Justino" [goncalo.justino*zmail.pt]
>Dear all,
>
>I recently upgraded to mopac 2002 built in ChemDraw for Windows. I'm trying to get a force calculation running but I'm stuck at this:
>
> - when I use AM1 GNORM=0.01 everything is ok, i get a nice output file; 
> - when I use AM1 FORCE I get back  ** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED, (LIMIT=10) ** EITHER ADD 'LET' OR REDUCE GRADIENT   USING 'TS' OR OTHER GEOMETRY OPTIMIZER~
> - if I use AM1 FORCE TS, or AM1 FORCE LBFGS, I get back MORE THAN ONE GEOMETRY OPTION HAS BEEN SPECIFIED; CONFLICT MUST BE RESOLVED BEFORE JOB WILL RUN.
>
>This happens for any molecule. Is this my incompetence, software conflict or simple mis-installation?
>
>Any suggestion is welcome,
>
>Gonalo Justino 
>goncalo.justino[a]zmail.pt>
>
>
>
>
>  
>