From chemistry-request ^at^ server.ccl.net Wed May  8 11:42:05 2002
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Date: Wed, 8 May 2002 17:41:59 +0200 (MES)
From: Ernst-Ulrich Wuerthwein <wurthwe.,at,.uni-muenster.de>
To: "Coussens, Betty" <Betty.Coussens[ AT ]dsm.com>
Cc: "'chemistry-!at!-ccl.net'" <chemistry-!at!-ccl.net>
Subject: Re: CCL:External parameters for Mopac calculations
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The correct reference for the AM1-Mg parameters is as follows:

M. C. Hutter, J. R. Reimers, N. S. Hush,
J. Phys. Chem. B 1998, 102, 8080-8090

E.-U. Wuerthwein


On Wed, 8 May 2002, Coussens, Betty wrote:

> Date: Wed, 8 May 2002 12:16:09 +0200
> From: "Coussens, Betty" <Betty.Coussens %-% at %-% dsm.com>
> To: "'chemistry %-% at %-% ccl.net'" <chemistry %-% at %-% ccl.net>
> Subject: CCL:External parameters for Mopac calculations
>
> Dear all,
>
> I want to perform computations on Mg containing systems using Mopac6.0 and
> found an article in which a magnesium parameter set has been published for
> use with AM1 (i.e. J. Chem. Phys. B, vol. 102(41), 1998, 8083).  I want to
> plug in these parameters into Mopac6.0 by using the keyword
> EXTERNAL=filename with filename the name of a file containing the new
> parameter set in the format <parameter> Mg <Value of parameter> and
> terminated by a blank line.  However, I appear to do something wrong as I
> keep getting the message 'SOME ELEMENTS HAVE BEEN SPECIFIED FOR WHICH NO
> PARAMETERS ARE AVAILABLE.  CALCULATION STOPPED'.  Has anybody an idea about
> what could possibly be wrong?
>
> Thanks in advance for the help!
>
> Betty
>
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