@molecule

The molecule section specifies the molecular geometry and molecular parameters.
Below is a detailed explanation of the settings available in this section:

charge
Description	Specifies the charge of the molecule.
Type	int
Default	None

multiplicity
Description	Specifies the spin of the molecule.
Type	int
Default	None

units
Description	Units for the molecular coordinates.
Type	str
Default	None
Options	Angstrom Bohr

xyz
Description	XYZ coordinates for the atoms of the molecule.
Default	None
Example	An example is given here