Subject: Summary--Gaussian IRC calculation

From: Peking <[email-masked]>
Date: Thu, 25 Jan 1996 10:59:39 -0500 (EST)

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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