Summary--Gaussian IRC calculation
Dear nettlers,
Several days ago, I posted a problem about Gaussian92 or 94 IRC
calculation. And wondering if it is a bug.
Due to some of my typing error, I misguided some people to the
typo and thanks for their answers. Actually the problem is NOT anything
missing from my command file. Although the problem has been solved, I
still do not know what's wrong with it.
Thanks to Stefan FAn, Magda Wajrak, Mike Frisch, Mori Seiji and
Dr. Doug Fox for their reply.
I ran IRC before using G92 and has no problem, so this time I am
wondering why it always give me error termination.
Well, I should talk about the solution. Mori Seiji suggested me
copy the .chk file and run IRC in 2 separate calculation. one include
"forward" option in IRC and another include "reverse". I
used this and
solved the problem.
Dr. Doug Fox suggested me include "Geom=(coord, checkpoint) in the
command file and he run this on his computer. Since I used "forward"
and
"reverse" option and solved the problem, I did not try this.
And I still don't know why "geom=checkpoint" does not work, but
"geom=(coord, checkpoint) will work, why spliting the IRC calculation into
2
separate will work, combining them together does not work. It seems it is
not the probelm of memory or space since I have run a much bigger IRC
problem at MP2 level and had no problem.
Thanks again!
xiaopeng
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Chemistry Graduate student
215-2047149(office)
215-5357188(home)
xiaopeng-: at :-astro.ocis.temple.edu
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