autode deals with free radicals?

[liqiang4567]

Hi, I'm using autode to deal with free radicals:
import autode as ade
molecule = ade.Molecule('reorder_p.txt')
print(molecule.charge)
The following error occurs:
ValueError: Initialised a molecule from an xyz file with an odd number of electrons but had an even charge and 2S + 1 = 1. Impossible
Is autode currently incapable of handling free radicals
reorder_p.txt

[t-young31]

Hi @liqiang4567 – free radicals should be fine, but you will need to specify the spin multiplicity (2 for a radical with a single unpaired electron) when creating them from xyz files, i.e.

>>> import autode as ade
>>> molecule = ade.Molecule('reorder_p.xyz', mult=2)
>>> print(molecule.charge, molecule.mult)
0 2

[liqiang4567]

Yes, for an xyz file, can autode automatically identify how the spin multiplicity is？

[t-young31]

it can work out when a value is impossible, but not what the value is. you'd need to try a range of values and pick the most stable