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Re^4: $IRC keyword definition

Luca Maidich
luca.maidich@gmail.com


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
Luca


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