Dear All,
I am using Mesmer to calculate the rate constants. After specifying some of the methods as ILT, I have got the following error message:
"E_infinity should be equal to or greater than the heat of reaction in ILT."
I attached the log file.
This message is generated when the reaction threshold is below the energy of either the reactants or the products. It is difficult for me to say more than this without seeing the input file. Is it possible for you to share this with me?
Regards, Struan
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Thank-you for sending your input file. I have run it through the current development version of MESMER and reproduced hour problem. The problem is with the definition of reactions R8 and R9 and is quite interesting. The thermochemistry is such that the transition state (TS) is only just above the product for both reactions, however when correction is made for zero point energy the TS ends up being below the product and this triggers the warning message. This is a situation that I have not encountered before.
What to do? I will need to think about this a little. In the meantime please can you check the input, both the thermochemistry and the vibrational frequencies. Also, you might consider excluding this reaction for the present so that you can see how the rest of the system involves.
I have, however, a more general comment, which is that this you have a very complex system which will lead to an enormous matrix and to make matters worse the relatively low temperature you have specified means that you will almost certainly need to use higher precision to get meaningful results. I strongly advise you to see if you can split this system into smaller subsystems and tackle these first and then take the rate coefficients this generated and insert them into a package like Cantera to see which reactions are the ones to concentrate on.
I attach a revised input file for your inspection.
Dear All,
I am using Mesmer to calculate the rate constants. After specifying some of the methods as ILT, I have got the following error message:
"E_infinity should be equal to or greater than the heat of reaction in ILT."
I attached the log file.
Thank You for your interest!
Hamza.
Dear Hamza,
This message is generated when the reaction threshold is below the energy of either the reactants or the products. It is difficult for me to say more than this without seeing the input file. Is it possible for you to share this with me?
Regards, Struan
Dear Struan,
Thanks for your reply. I have attached all the out files and the input file (TS_exp.ck) which contains the reactions list.
I am so grateful for your support.
Cordially, Hamza.
Last edit: Hamza Hendaoui 2022-12-22
Dear Hamza,
Thank-you for sending your input file. I have run it through the current development version of MESMER and reproduced hour problem. The problem is with the definition of reactions R8 and R9 and is quite interesting. The thermochemistry is such that the transition state (TS) is only just above the product for both reactions, however when correction is made for zero point energy the TS ends up being below the product and this triggers the warning message. This is a situation that I have not encountered before.
What to do? I will need to think about this a little. In the meantime please can you check the input, both the thermochemistry and the vibrational frequencies. Also, you might consider excluding this reaction for the present so that you can see how the rest of the system involves.
I have, however, a more general comment, which is that this you have a very complex system which will lead to an enormous matrix and to make matters worse the relatively low temperature you have specified means that you will almost certainly need to use higher precision to get meaningful results. I strongly advise you to see if you can split this system into smaller subsystems and tackle these first and then take the rate coefficients this generated and insert them into a package like Cantera to see which reactions are the ones to concentrate on.
I attach a revised input file for your inspection.
With regards, Struan
Dear Struan,
Thanks for your efforts it is really appreciated. I will try to split this system into two and remove R8 and R9 .
Thanks again Prof. Struan.
Cordially, Hamza