Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^2: irc calculation

gensz
genoffrie@gmail.com


On Tue Feb 14 '12 8:29pm, Luca Maidich wrote
--------------------------------------------
>Good evening gensz,
>you should be able to see a graph of your IRC, from TS to reagents/products depending on the choice of FORWRD, looking at the IRCDATA file that is placed in the directory of your calculation. You can load this file, for example, in Gabedit and you'll see an energy vs path point graph.

>To be more precise the choice of FORWRD=.T. or FORWRD=.F. selects if the path has to be found in the positive/negatuve direction of the imaginary frequency.

>Hope this helps,
>Kind Regards
>Luca Maidich

>On Tue Feb 14 '12 4:29am, gensz wrote
>-------------------------------------
>>I'm done running with my IRC calculations but the problem is that, I don't know how to make a graph for it, I'd attach my output file. help, thank you

So, forward=.T. is towards negative direction?thanks


[ Previous ] [ Next ] [ Index ]           Wed Feb 15 '12 4:19am
[ Reply ] [ Edit ] [ Delete ]           This message read 679 times