Subject: M: COSMO Minimisation - answers then questions!

From: A J Turner <[email-masked]>
Date: Wed, 31 Jan 1996 16:14:58 +0000 (GMT)

Hi!

I have progessed things on COSMO quite a bit - thanks to your help.

I would recommend

EF PREC SCFCRT=1.0e-8 DDMIN=0.0 DMAX=0.001 HESS=0 XYZ +
T=100000 EF LET GNORM=0.0001

and I have had acse where this did not get the gradient right down so 
I added

RECALC=1

Now that took a seroiusly long time - but it did it for all but one of 
my structures.  This is a ring cation and nothing I hit it with has any 
chance of getting the gradient down.  I was wondering if anyone had 
experiance with - or could explain the scient behind

RSOLV=
DELSC=
DISEX=
NSPA=

Which I gleened from reading the source code.  My guess is that the cosm 
is putting some form of discontinuity in the energy function that leaves 
the gradients high when the system is at a minimum W.R.T energy.  This 
might be due to a change in the number a triangles etc.

Well any help will be appreciated - and I will put any god methods back 
on the list.

Once again cheers

Alex

PS - I also tried nllsq - but it got stuck as well.

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