Re: CCL:External parameters for Mopac calculations



 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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