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Re: IRC FORWRD Problem

Alex Granovsky
gran@classic.chem.msu.su


Dear Yura,

the following thread could be of interest to you:

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C357105d88QP3-7700-834-00.htm

Kind regards,
Alex Granovsky


On Thu Jun 6 '13 3:28pm, Yura Vishnevskiy wrote
-----------------------------------------------
>Hi All,
>I am trying to obtain an IRC profile of a reaction. The calculations starts from saddle point as usually and I follow the first mode with imaginary frequency. Visualization of this mode perfectly corresponds to what is expected. First I've calculated an IRC in "forward" direction setting FORWRD to .T. in $IRC. Then I've tried to calculate the IRC in reverse direction by using the same input file but with FORWRD=.F. (well, I've also changed NPOINT but this does not matter). The problem is that this second calculation goes exactly in the same direction as the first one with FORWRD=.T. (but with somewhat different points on irc scale). What I am doing wrong?

>Firefly version 7.1.G.

>Regards,
>Yura Vishnevskiy

>P.S. Somehow I cannot attach archive with my input/output file(s)...


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