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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
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Trying to run an unrelaxed scan is showing an error: autode.exceptions.CannotSplitAcrossBond #206

Closed Leticia-maria closed 1 year ago

Leticia-maria commented 1 year ago

I am trying to run an unrelaxed scan, but I got this error: autode.exceptions.CannotSplitAcrossBond, what does it mean?

t-young31 commented 1 year ago

Hi @Leticia-maria – that exception (I think!) is raised when the molecular graph is not partitioned into two by splitting over that bond. An unrelaxed scan is usually performed over a single internal coordinate (i.e. bond distance, angle, dihedral) and if there's still another bond joining the molecule together then varying the specified bond distance will also alter at least one other internal. Specifying a single distance isn't enough to define what should happen (and it's also not implemented!).

Hope that's helpful!

Oh and if you think you should be able to partition over that bond then it maybe that the graph generation hasn't done a great job and you need to delete the spurious link bond!

t-young31 commented 1 year ago

hope the above made sense!