Hello every body
I am using IRC command line to confirm my ts molecule which is obtained from Scan. my problem is that some of my irc files ran abnormally I mean when I open it with gauss view the path only progress in just one direction I mean I do not have the full path of the reaction. I I will be very thankful if any one can help me on this issu.
Dear Mr. Razavi,
You may use the command irc=calcall in the command line then you will get the IRC path in both forward and backward direction. If it is not converged or terminates with an error means increase the maximum cycles in IRC path.
Thank you
What is the imaginary frequency of your TS? If it is too little, then is the geometry of your TS the one with problems.
First try this, then the suggestion made by Mr. Manonmani.
It is not very clear from your statement ("..obtained from scan...") exactly how you are calculating those TSs? Did you optimize the TSs by OPT=TS/QST2/QST3 and performed a followed-up frequency calculation (which will result a single imaginary frequency)? IRC requires optimized and accurate TS structure, otherwise, it will fail.
I concur with you Turbasu... I would like to know how was the calculation of the TS structure. Otherwise, we will be guessing forever.
I got the ts molecule from scan and then opt it and its frequencies are negative enough ( magnitude ). here I attach my input output files. my problem is that the Irc path only include one direction despite I asked for the full path ( reverse and forward).!!!!!
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