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GU: Help with Transition State Search
I need a little help advice in trying to locate a transition state along a
bond scission. When I run a 1D surface scan (i.e. stretch a bond) I have no
problem with getting energy points out. When I try to set up a simple SCF
run near what should be the correct energy for the transition state, the SCF
calculation fails to converge. I assume that this is because the initial
Huckel guess picks the wrong MOs. Presumably the surface scan does not fail
because it uses the MOs from the previous point, which are sufficiently
accurate to give convergence. My thought was to punch the occupied MOs from
a 1D surface scan and then use GUESS=MOREAD to start the calculation in my
Saddlepoint optimization. UNfortunately, I can't seem to convince the
Surface scan run to output the MOs in the .dat file. Even using an explicit
$SCF NPUNCH=1 hasn't helped.
My question's are: Is there a way to force the surface scan to punch out
the MOs? Is there another way to get the initial SCF calculation to start
the saddle pont search?
Thanks for any help
Dr. Ross Underhill
Royal Military College of Canada
Kingston, Ontario
K7K 5L0
(613) 541-6000 X6175