KinBot
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zadorlab
Automated reaction pathway search for gas-phase molecules
Hi, I'm using `"qc": "qchem"`, but the generated QChem input file is formatted in a way that's not accepted by QChem. An `ADDSEC` argument is added under `$rem` with value...
Hi, I found two isomers share the same CHEMID as shown below. It makes Kinbot cannot generate the mess input.  I attached the PES log file, it is also...
Hello all, I'm encountering an error when trying to run Kinbot using my own NN PES, as mentioned in issue #79 . The error seems to occur within the code...
Hi, I keep running into this issue. I'm trying to run this json file: { "title":"f_R", "structure":[ "C", 0.93656, -0.43451, -0.00000, "C", -0.41727, 0.23864, 0.00000, "C", 2.07279, 0.58931, 0.00001, "H",...
I noticed that the wiki currently refers to the parameter as irc_maxsteps, but it should be updated to irc_maxpoints to match the code. This change will help maintain consistency between...
Some template files (e.g., `ase_gauss_ts_search.tpl.py`) are missing the required numpy import while using numpy data types. This causes runtime errors when the templates are used to generate Python scripts. Example...
Hi, When I run pes mode, I dont get a pesviewer.inp file eventhough the pes.log file shows the search has completed. I do get a pesviewer.inp file for all the...
Hello i am a researcher of the Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas of Argentina (INIFTA). I am interested in the implementation VRC-TST for the calculation of rate constants...
