OpenFF Recharge documentation

openff-recharge

openff.recharge.charges.qc.QCChargeSettings

model openff.recharge.charges.qc.QCChargeSettings

Bases: BaseModel

The settings to use when assigning partial charges from quantum chemical calculations.

Fields

• optimize (bool)

• symmetrize (bool)

• theory (Literal['am1', 'am1bcc', 'GFN1-xTB', 'GFN2-xTB'])

field theory: Literal['am1', 'am1bcc', 'GFN1-xTB', 'GFN2-xTB'] = 'am1'

The level of theory to use when computing the charges.

field symmetrize: bool = True

Whether the partial charges should be made equal for bond-topology equivalent atoms.

field optimize: bool = True

Whether to optimize the input conformer during the chargecalculation.