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Re: freezing bond length in IRC job

Jim Kress
jimkress_35@kressworks.com


Doesn't "freezing" a coordinate in an INTRINSIC REACTION COORDINATE calculation defeat the whole purpose of performing the INTRINSIC REACTION COORDINATE calculation?  After all, you are looking for a reaction path which, if you "freeze" one coordinate, will not be a reaction path, it will be just an artificial construct that has no real physical meaning.

Look here:

http://blake.lsmc.u-bordeaux.fr/Ampac/algorithms.html#pathalgo

for some deeper insight.

On Sun Jun 20 '10 9:29pm, Eldar Mamin wrote
-------------------------------------------
>Dear Fireflly Users,

>Can I freez bond length in IRC job?

>To define molecule I use Z-matrix, and function ifreez to make coordinate frozen. Following that way I get Saddle point, but during runtyp=irc  no coordinate is kept frozen.  

>Can anyone help me?


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