Activity for IEU
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IEU posted a comment on discussion Open Discussion
Hi all I am currently using MESMER to model a barrierless association reaction and had a question regarding the use of the ILT method for the entrance channel. In my system, I am modeling the association of reactants to a pre-reactive complex. I obtained temperature-dependent high-pressure-limit rate constants from POLYRATE (CVT/SCT calculations) and attempted to parameterize these rates in MESMER using the ILT formalism. When fitting the rate constants to the ILT parameters, the effective activation...
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Thank you Struan for your help
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Hi Struanr, I sent an email together with my file to the discussion email. I’m trying to carry out an abstraction reaction in my system (bimolecular reaction) to get the branching ratios and abstraction rate constant but after writing the code using help from mesmer I can’t see any branching ratio in my results. Also the mole fraction is not available in the result. I'd be glad if you can help me look into this.
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Thank you Stuart!! This helped a lot!
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Thank you Stuart!
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How do I solve this?
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I keep getting this error "Eckart Tunelling Barrier is negative, Check classical energy correction"
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Hi All, I'm trying to install polyrate to compare with mesmer but the installation on windows is not straight forward. I followed all the instructions but it seems not to be installing. Can anyone check it out and help with an outline on how to install it. here is a link https://comp.chem.umn.edu/sds/polyrate/polyrate.cgi Thank you
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Hi, Attached is the file. Also, in addition to the first and important question above, I don't know why the energy of the reactants are not = 0.0. I made their zero point energies to be 0.0 but that is not the case.
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Hi, I get this error (Assigning mesmer molecule types... You should check in the XML file that the assigned types are reasonable.) when trying to calculate a particular branching fraction in my PES. I'd be so glad if someone can help. This shows up everytime when I want to run any calculation using command prompt. Please what ca I do?
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Hi, I got this error when trying to calculate a particular branching fraction in my PES. Attached is the code. I'd be so glad if someone can help. This shows up everytime when I want to run any calculation using command prompt. Please what ca I do?
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