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IRC difference between .irc and .out files

Nick Greeves
ngreeves@liv.ac.uk


We have used Firefly extensively to generate IRC sequences for ChemTube3D - it works really nicely. We have just noticed that joining the forward and backward .irc files produces a sequence with one less frame than that using forward and backward .out files.

It appears that the transitions state itself is omitted from the .irc files but is present in the .out files. I was surprised by this but it may be intended.

Is there a reason for this difference between the output files? Is there a clear reason for using one over the other?

Regards
Nick


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