Subject: RE: Help!: IRC by MOPAC

From: "C.M.Windsor" <[email-masked]>
Date: Wed, 31 Jul 1996 17:22:16 BST

Tae-Yun,
    I am also using molden to visualise IRC outputs and I think you 
are missing a point on how to use the program.

When Molden reads an IRC file it displays the first structure it 
comes across in the .out file which will be the structure you 
inputted.  If you then want to see the structures resulting from the 
calculation you use the movie button to run through them all at once, 
the next button to move through them one at a time, or the Geom. 
Convergance button to view the P.E. surface stepped along during the 
IRC and select the structures of interest.  These structure will be 
different to the starting structure if the steps taken along the 
reaction coordinate are large enough or there are many steps.
The Geom. Convergance screen is helpful in checking that your TS does 
infact connect the products/reactants.If you then want to save a single
 structure you can view it using one of the methods above and use the
 Z-matrix facility to write the Z-matrix being viewed to a separate file.

I hope that I have been of some help.
Carl
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 From Carl Mark Windsor University of Manchester Institute
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