CCL: Problem with IRC Convergence
- From: "Matthew Tassell"
<mtassell%a%gmail.com>
- Subject: CCL: Problem with IRC Convergence
- Date: Fri, 4 Jun 2010 06:36:02 -0400
Sent to CCL by: "Matthew Tassell" [mtassell{}gmail.com]
Dear CCL
I have been having problems trying to get an IRC calculation to work and i have
tried everything that i know about to solve the problem. Below is the data from
the first step away from a transition state.
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Pt 1 Step number 1 out of a maximum of 60
Using modified Bulirsch-Stoer corrector interation.
Using distance weighted interpolants to fit PES.
Cycle 1 NS= 2
Cycle 2 NS= 4 Truncation Error = 0.001789004
Cycle 3 NS= 6 Truncation Error = 0.000008665
Cycle 4 NS= 8 Truncation Error = 0.000005185
Cycle 5 NS= 12 Truncation Error = 0.000001043
Cycle 6 NS= 16 Truncation Error = 0.000000149
Cycle 7 NS= 24 Truncation Error = 0.000000054
Cycle 8 NS= 32 Truncation Error = 0.000000007
BS completed in 8 cycles and 104 integration steps.
SUMMARY OF CORRECTOR INTEGRATION:
Original End Point Energy = -1661.292015
Corrected End Point Energy = -1661.292096
Old End-Start Dist. = 0.029095
New End-Start Dist. = 0.000011
New End-Old End Dist. = 0.029095
CORRECTOR INTEGRATION CONVERGENCE:
Recorrection delta-x convergence threshold: 0.001826
Delta-x Convergence NOT Met
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
and this is the route section from my job
%NProcshared=4
%MEM=3000MB
#p irc=(MaxCycle=60,stepsize=1,tight,rcfc) M062X/6-311++G** scf=maxcyc=200
scrf=pcm guess=read geom=check
I have tried playing around with the step size and convergence criteria to try
and get a feel for nature of the TS but what ever i seem to do leads to the same
error message, Delta-x Convergence NOT Met.
If there is anybody who might like to offer a suggestion as to what is the
problem i would be very gratefull
Many thanks in advance