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When making a Species allow adsorbate resonance structures different …
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…multiplicity.

When a metal surface is involved, your adsorbate may
have different multiplicity in different resonance forms
because you may hybridize a radical onto the metal
where it "disappears". 

It is an attempt to address 
ReactionMechanismGenerator#1820
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rwest authored and mazeau committed Feb 20, 2020
1 parent a1d9141 commit eae9938
Showing 1 changed file with 3 additions and 1 deletion.
4 changes: 3 additions & 1 deletion rmgpy/species.py
Original file line number Diff line number Diff line change
Expand Up @@ -123,7 +123,9 @@ def __init__(self, index=-1, label='', thermo=None, conformer=None, molecule=Non
self._smiles = smiles

# Check multiplicity of each molecule is the same
if molecule is not None and len(molecule) > 1:
# although forgive things with a surface site because metals can
# "absorb" radicals.
if molecule is not None and len(molecule) > 1 and not molecule[0].contains_surface_site():
mult = molecule[0].multiplicity
for m in molecule[1:]:
if mult != m.multiplicity:
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