Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
IRC FORWRD Problem
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.
P.S. Somehow I cannot attach archive with my input/output file(s)...
[ This message was edited on Thu Jun 6 '13 at 3:28pm by the author ]
Thu Jun 6 '13 3:28pm
This message read 807 times