MOLECULE Section

The MOLECULE section specifies molecular-level properties.

Keywords

Keyword	Type	Default	Description
`Charge`	integer	0	Molecular charge
`Multiplicity`	integer	1	Spin multiplicity (2S+1)
`Units`	`Angstrom` \| `Bohr`	`Angstrom`	Coordinate units for geometry

MOLECULE
  Charge        0
  Multiplicity  1
  Units         Angstrom
END

For charged systems:

MOLECULE
  Charge        -1
  Multiplicity  2
  Units         Bohr
END

The Units setting applies to the GEOMETRY section coordinates.
Charge and Multiplicity can also be specified on the task: line or in the GEOMETRY comment line (legacy), but the MOLECULE section is the preferred way.