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$IRC keyword definition
Luca Maidich
luca.maidich@gmail.com
Good day to everyone,
I've encountered a problem during an IRC job. The problem is that starting from the saddle point (located by a Saddle plus Hessian job) and using the keyword FORWRD=.T. and FORWRD=.F. brings me to the same products.
After looking at my input file I realized that my mistake could be in keyword SADDLE=.F. which tells to the program that I'm at a transition state.A possible clue could be that imposing SADDLE=.F. the program goes in the same direction using both FORWRD=.T. and FORWRD=.F.?
I've already searched in the manual (file input_colated.pdf) but I haven't found a confirm to my supposition.
Any help would be greatly appreciated.
Thanks in advance
Luca Maidich
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Sun Jan 30 '11 1:54pm
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