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Re: about irc

Alexei Popov


FORWRD=.t. refers to the positive direction of the corresponding
normal mode, not the chemical forward direction of the reaction.
If the positive direction of the normal mode is towards reactants,
FORWRD=.t. will lead you to reactants, sort of counter-intuitive.
Just so you don't get surprised why you end up at products while
choosing FORWRD=.f.


On Sat Sep 11 '10 4:36pm, Gomathi wrote
>hi all,

>i am running a simple organic reaction.
>i had find out the sad point, then i gave the input for irc-forward from that.
>in my irc input i gave forward=.t. but the reverse reaction is running.
>i don't know why.
>please clear this.
>this is my irc input
>$IRC      PACE=GS2     MXOPT=200   STRIDE=0.1  SADDLE=.T.     $END            
> $IRC      NPOINT=200    FORWRD=.T.                           $END

>i am getting the reverse reaction.

>thank you.


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