TAMkin

Dear Jakob, I have now investigated the issue myself, and it seems like the suggestion I made

Hi Torstein, I am attempting a similar approach to get the free adsorption energy of molecules

Dear Wei (and others), Your post is almost two years old, so this probably comes too late, but others

Standard error ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

A platform-independent installation with conda should be possible or the Linux subsystem in Windows

The cluster I referred to is the cluster that you mention in the original post. More to the point,

Dear Torstein, I agree regarding the external degrees of freedom. There should be None. I checked

Hi Mark, Sorry for the late reply. This issue you bring up is different from the original problem.

Dear Mark, Sorry for the late reply. I receive more emails than I can answer quickly. I'll reply

Dear Toon, Thank you so much for your assistance. It was very helpful. Best regards, Xenhua Zhang On

Hi Xenhua, I was indeed mixing up the two. This API is currently defined this way because (as far as

Dear Prof. Toon, Thank you so much for your time and advice. I have worked around this issue by

Dear TAMkin users & Developers, I would like to know how to use TAMkin to calculate the rate

Hi, After have made the new OUTCAR, the error persists. It looks, that the more recent VASP544 has

Hello, I'm testing TAMkin on a periodic methane molecule who's structure has been relaxed

Hi, Have got problems with the VASP input Traceback (most recent call last): File "./

Toon, thanks for the additional information. Regarding the dependencies of TAMkin: The following

Dear Toon, Thank you very much. you are right, there are small differences on S(rotational). I

No problem. Let me know if any other problem arises and we'll try to fix it. Cheers, Toon. On Jul

Hello Toon, I have fixed the problem to get reaction rate from VASP results using TST. So you donn

Hi Toon, Thank you for your reply! I am OK that the Windows installers and the manual would be

Hi Tobias, Can you check out the latest development version and give the new load_indices a try? It

Hi Anna, You have to remove the ExtRot() item. It only makes sense for isolated molecules. Best

Great. Thanks for bringing it up anyway. It will definitely help others that have the same problem.

Hi Jerry, All errors occur when making an Arrhenius plot. I'm not sure what the cause of this

Hi John, Thanks for the files. I managed to let the CP2K routine work with both the old and the new