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chimie-paristech-CTM / TS-tools

This is the repository corresponding to the TS-tools project.
MIT License
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A simple bond breaking and bonding reaction. Can't find TS? #15

Open liqiang4567 opened 3 months ago

liqiang4567 commented 3 months ago

Hi, I have a very simple C-C breaking bond and C-C bonding reaction and can't find the transition state using TS_tools. Input reactions.txt as ts_tools in the attachment. 2472_path_Optimized.txt is the point on the reaction path that shows how the reaction works.

reactions.txt

2472_path_optimised.txt

tstuyver commented 3 months ago

I think this is pretty much the same problem as in the previous issue you opened: several bonding rearrangements are taking place simultaneously within a radical. First of all, I am not sure that this will be a concerted, single-step reaction pathway, and secondly, there may be other reaction pathways involving the radical site that are more favorable, which may cause the system to choose the "wrong" valley in the PES. As indicated, I plan to work on this limitation of the code in its current form at some point, but I don't have the time right now.