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QCElemental allows floating point numbers for molecular charges, however when computing the spin with the fractional electron there is no way to represent the molecular multiplicity with just an integer.
To Reproduce
importqcelementalasqcelmol=qcel.models.Molecule(
geometry=[0.0, 0.0, 0.5, 0.0, 0.0, -0.5],
symbols=["H", "He"],
molecular_charge=0.5,
molecular_multiplicity=1.5, # not possible
)
Expected behavior
Consistent behavior for specifying molecular charge and molecular multiplicity.
Additional context
The text was updated successfully, but these errors were encountered:
Describe the bug
QCElemental allows floating point numbers for molecular charges, however when computing the spin with the fractional electron there is no way to represent the molecular multiplicity with just an integer.
To Reproduce
Expected behavior
Consistent behavior for specifying molecular charge and molecular multiplicity.
Additional context
The text was updated successfully, but these errors were encountered: