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Re^4: $IRC keyword definition

Luca Maidich

Dear Leira,
I'm glad to know that the post helped you and thanks for letting me know it :)
I can tell you that I used the same input file just changing the value of FORWRD (.T. or .F.) so, basically, yes I used the same $DATA and $HESS deck. The coordinates in $DATA are those of the saddle point (I got them directly from the hessian job) and the $HESS group has been copied as it appears in the PUNCH file.

If I understood correctly how Firefly works, there is no need to apply a distortion to the geometry in the desired direction (I think it can be difficult sometimes but trivial in some others) because when you set FORWRD=.T. or FORWRD=.F. you are telling the program to follow the imaginary mode in the positive or negative direction. Please be aware that positive doesn't mean necessarily products.

Hope this helps,
Kind Regards

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