[ghemical-devel] was: RM1 parameterization in MOPAC?

[Rzepa, Henry]

Regarding MOPAC7,  I think  I can probably reveal in this developer forum
(but possibly not to the world in general yet)  that  Jimmy Stewart  is hard at
work updating what was MOPAC7 with brand new code  to be associated
with the release of  PM6.   You should be aware that MOPAC7
was the last  open version of  MOPAC,  since shortly after, Jimmy joined
Fujitsu and most MOPACs thereafter became proprietary.  About a year
ago,  Jimmy's association with  Fujitsu came to a natural end,   and
he decided to re-write everything.  I gather that one version of this
rewrite will be released again as open source some time in the next
year or so.  It will incorporate many of the advances made in
semi-empirical theory for the last  15 years or so, and will include
the latest parameter sets, most prominently for transition metals with
d-orbitals.  It will cover far more elements than the stand set of about
10.

MOPAC7  is therefore fairly close to replacement by a much more
modern version, and  I would suggest that only minimal effort be
put into  MOPAC7 at this stage.  If anyone wants to contact
Jimmy directly, and indeed to suggest that along with
the new MOPAC (which will be non graphical as  I understand)
it be integrated into eg  Ghemical, his new email is MrMOPAC at att.net
-- 

Henry Rzepa.
+44 (020) 7594 5774 (Voice); +44 (0870) 132 3747 (eFax); 
rzepahs at mac.com (iChat)
  http://www.ch.ic.ac.uk/rzepa/ Dept. Chemistry, Imperial College 
London, SW7  2AZ, UK.

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