psiresp.charge.ChargeConstraintOptions

pydantic model psiresp.charge.ChargeConstraintOptions

Options for setting charge constraints and charge equivalence constraints.

Fields

• symmetric_methylenes (bool)

• symmetric_methyls (bool)

field symmetric_methylenes: bool = True

Whether to constrain methylene hydrogens around a carbon to equivalent charge

field symmetric_methyls: bool = True

Whether to constrain methyl hydrogens around an sp3 carbon to equivalent charge