RE: External parameters for Mopac calculations



 Dear Betty,
 Its far easier to add new parameters to ArgusLab to run your PM3/AM1
 calculations.  All parameters are stored in formatted text files for MNDO,
 AM1, PM3, EHT, and ZINDO.  This approach has been particularly popular with
 ZINDO users who want to calculate spectra with new or modified atomic
 parameters.
 You can get ArgusLab at  http://www.arguslab.com
 Cheers,
 Mark
 =================================
 Mark Thompson, Ph.D.
 Planaria Software
 Seattle, WA.
 http://www.arguslab.com
 =================================
 > -----Original Message-----
 > From: Computational Chemistry List [mailto:chemistry-request %-% at %-% ccl.net]On
 > Behalf Of Coussens, Betty
 > Sent: Wednesday, May 08, 2002 3:16 AM
 > To: '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
 >