ReactionMechanismGenerator / ReactionMechanismGenerator/ARC

Spcies Error with Scissors

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#491 2 comments 0 reactions 1 assignee View on GitHub

@kfir4444 is already working on this.

Since Mar 30, 2022.

  • #493 by @kfir4444 — closed without merging
Type: Bug
Dominant language
Python
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51
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25
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Merged PRs (30d)
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Description

A clear and concise description of what the bug is.
Hello, I was trying to use the scissors on a species [O]Cl and got an error, it seems to be independent with the definition of the coordinates of the species.
The code is:
spc1 = ARCSpecies(label="R3-X2", smiles="[O]Cl",bdes=[(1, 2)]) spc1.final_xyz = spc1.get_xyz() spc0,spc2 = spc1.scissors()
also tried to define the coordinates separately:
p_1_xyz = {'symbols': ('O', 'Cl'), 'isotopes': (16, 35), 'coords': ((0.8407400963991551, 0.0, 0.0), (-0.8407400963991551, 0.0, 0.0))} spc1 = ARCSpecies(label="R3-X2", smiles="[O]Cl",bdes=[(1, 2)],xyz=p_1_xyz) spc1.final_xyz = spc1.get_xyz() spc0,spc2 = spc1.scissors()

The error I get is :

Inconsistent combination of number of electrons, multiplicity and charge

Thanks :)

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