Closed hwpang closed 5 years ago
@hwpang, this is an excellent point!
I had a brief discussion with @goldmanm about this issue following your post. Here are some points to think about:
Let me know what you think, as I said I'm most interested in understanding the source for the deviation you see.
I've checked the input files and found that I didn't notice the quantum calculation files were changed by a colleague after my first calculation. The huge difference was due to the file change.
Thanks for your time and help!
Hi,
Motivation or Problem
I used Arkane to obtain the fitted modified Arrhenius kinetic parameters with a large temperature range (Tmin=303.3 K, Tmax=2500 K) and a small temperature range (Tmin=303.3 K, Tmax=473 K). The two fitted rates have around two orders of magnitude difference at the desired small temperature range (303.3 K to 473 K). Although I could just use the small temperature range fitted rates for the project that I am working on, I think it would not be helpful to others if I add the small temperature range fitted rates into the kinetic library.
Desired Solution
Now RMG read in the rates in the modified Arrhenius form. Would it be possible to let RMG read in the raw data points from Arkane (the "klist") for the desired temperature? For example, putting the klist into a kinetic library so that the rate is accurate at all desired temperatures?
Thank you.