Subject: RE: MEP with GAMESS or GAUSSIAN

From: "Bultinck, Patrick [JanBe Extern]" <[email-masked]>
Date: Fri, 26 Jan 2001 16:55:13 +0100

Different parameters may play a role :
					GAMESS keyword		Gaussian
keyword
- Number of layers		see LAYER in $PDC		IOp(6/41)
- Density of points on layer	see PTDENS in $PDC	IOp(6/42)
- Increment between layers	see VDWINC in $PDC	IOp(6/43)
- vdW scale factor for 1st layer
					see VDWSCL in $PDC	IOp(6/56)
but added this one myself :-)

If you would take the points from GAMESS (standard provided by GAMESS), and
insert them into G98, take care in symmetry, use NoSymm, I would say. Maybe
using the same parameters in both programs, you might still want to check if
the same points are being used on some surface (CONNOLLY). Gamess does this
happily, G98 only if providing some overlay options (but again, added some
myself for extra flexibility in G98). Also make a note what multipoles you
are constraining in both molecules, just total charge, or dipole as well, or
quadrupole maybe.

You can almost perfectly reproduce things between the two programs (see also
source file prplib.src of GAMESS where this is also mentionned), if you
'play' around with the options, making sure you are doing the same thing in
both programs...

Hope this might help a little (sorry for sending this to the entire list, I
lost the original mail, and had this reply lying about, forgetting to send
it. Maybe it is still of help to the original sender !)

Kind regards,

Patrick Bultinck
Ghent University
Belgium