ReactionMechanismGenerator / ReactionMechanismGenerator/ARC

bc_length problem

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#565 1 comment 0 reactions 1 assignee View on GitHub

@kfir4444 is already working on this.

Since Nov 23, 2022.

Type: Bug
Dominant language
Python
Stars
51
Forks
25
Avg merge
4d 5h
Merged PRs (30d)
15

Description

As ARC was running, it gave the error "ZeroDivisionError: float division by zero"

This was our input file:

`project: H-abstraction

level_of_theory: B3LYP/6-31G(d,p)

species:

  • label: H2O
    smiles: O

  • label: CH3
    smiles: '[CH3]'

  • label: OH
    smiles: '[OH]'

  • label: CH4
    smiles: C

reactions:

  • label: CH3 + H2O <=> CH4 + OH
    multiplicity: 2

`
we expected the run to calculate the kinetic rates
Screenshot_20221118_113834

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