XTB python interface charge and mulitplicity?

[woodg07]

Dear Forum,

I was trying to find documentation on entering Charge and multiplicity information using the python interface i.e.:

from xtb.interface import Calculator, Param
calc = Calculator(Param.GFN2xTB, atomic_nums, positions) # is there a key word here?

It seems that the standalone binary has this capability:

https://github.com/grimme-lab/xtb_docs/blob/master/source/sp.rst#charge-and-multiplicity

Thanks!

[awvwgk]

The constructor for the Calculator object can take a charge and an uhf keyword argument to set those properties (see https://xtb-python.readthedocs.io/en/latest/general-api.html#xtb.interface.Molecule).