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Solvation

Specifies the solvation of a given method.

Fields

model

Specify the continuum model to use. Currently, the only supported model is the Generalized Born method with surface area corrections, model = "gbsa".

  • Type: Optional[str]
solvent

Specifies solvent for the solvation model

  • Type: str
  • Available solvents are
    • benzene - Benzene
    • carbontetrachloride - Carbontetrachloride
    • chloroform - Chloroform
    • cyclohexane - Cyclohexane
    • ether - Diethyl ether
    • heptane - Heptane
    • hexadecane - Hexadecane
    • hexane - Hexane
    • octanol - Octanol (protic solvent)
    • toluene - Toluene
    • water - Water (protic solvent)
epsilon (since Sierra v1.5.0)

Specifies the dielectric constant for the solvent. This is mutually exclusive with the solvent option. It is highly recommended to work with a named solvent as that will account for additional effects, e.g. hydrogen bonding in case of a protic solvent. A surface_area_factor must be specified together with a value for epsilon.

  • Type: float
surface_area_factor (since Sierra v1.5.0)

Only possible and at the same time required when a value for epsilon is specified. This value in atomic units will be multiplied by the solvent-accessible surface area in order to take non-electrostatic solvation effects into account.

  • Type: float
details
Details relating to the solvation model

Available options for input details

parameter_set

Identifier for specific parameterization of the solvation model.

  • The type is str
  • The default is gfn0_v2 for GFN0-xTB, gfn1_v2 for GFN1-xTB, b97-3c_v1 for the DFTMethod and the B97-3c functional. No default otherwise.
  • The value should be one of:
    • gfn0_v2 (since Sierra v1.5.0) - Improved GBSA solvation model for GFN0-xTB, including hydrogen-bonding correction for protic solvents
    • gfn1_v2 (since Sierra v1.5.0) - Improved GBSA solvation model for GFN1-xTB, including hydrogen-bonding correction for protic solvents
    • b97-3c_v1 (since Sierra v1.5.0) - GBSA solvation model parameterised for the B97-3c density functional - limited transferability to other functionals can be expected
  • The following values are deprecated, but remain accessible for compatibility purposes
    • gfn0_v1 - GBSA solvation model for GFN0-xTB, including hydrogen-bonding correction for water
    • gfn1_v0 - GBSA solvation model for GFN1-xTB
    • gfn1_v1 - GBSA solvation model for GFN1-xTB, including hydrogen-bonding correction for water