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
Disclaimer
1. This e-mail is for the intended recipient only. If you have received it
by mistake please let us know by reply and then delete it from your system;
access, disclosure, copying, distribution or reliance on any of it by anyone
else is prohibited.
2. If you as intended recipient have received this e-mail incorrectly,
please notify the sender (via e-mail) immediately. This e-mail is
confidential and may be legally privileged. DSM does not guarantee that the
information sent and/or received by or with this e-mail is correct and does
not accept any liability for damages related thereto.