solvent

emmet.core.qchem.calculation.solvent(parameters, validate_lot=True, custom_smd=None)

Returns the solvent used for this calculation.

Return type:

str

Parameters:

• parameters (CalculationInput)

• validate_lot (bool)

• custom_smd (str | None)

Args:

parameters: dict of Q-Chem input parameters custom_smd: (Optional) string representing SMD parameters for a non-standard solvent