From chemistry-request%!at!%server.ccl.net Wed May  8 06:16:30 2002
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From: "Coussens, Betty" <Betty.Coussens#* at *#dsm.com>
To: "'chemistry # - at - # ccl.net'" <chemistry # - at - # ccl.net>
Subject: External parameters for Mopac calculations
Date: Wed, 8 May 2002 12:16:09 +0200 
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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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