Subject: adding alkali metal PM3 parameters to GAMESS

From: Dawn Friedman <[email-masked]>
Date: Fri, 17 Apr 1998 18:24:37 -0400

I need to add PM3 parameters for Li (and for Na, etc., if any exist) to
Linux GAMESS. 

  First of all, are there PM3 parameters for Na -- anywhere?  Or are there
only "sparkles"?

 Second, has anyone here on CCL actually added semiempirical parameters
to their copy of GAMESS?  (The GAMESS-users list has been quiet on the
subject.)  Would anyone be willing to
describe the procedure they used, step by step, from locating
parameters through getting them into GAMESS to running
GAMESS on these new atoms?

  For example, I assume that there is no way to add
parameters in an input file, as I would read in a general
ab initio basis set.  If I must modify the mpcdat.src file,
do the variables there correspond in an obvious way to a
parameter list I could get from the literature, or must some
of them be converted or calculated especially for GAMESS?

  Is GAMESS format in mpcdat.src identical to MOPAC parameter
file format?

  Am I likely to have trouble recompiling with an altered mpcdat.src?
What else do I need to modify to make sure GAMESS will recognise 
the existence of new parameters for the atoms in the input file?

  Thanks; summary will be posted.

   Dawn Friedman  [email-masked]