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Solvation

Specifies the solvation of a given method.

Fields

epsilon

Specifies the dielectric constant of the solvent. Incompatible with specifying a named 'solvent'. Furthermore, a 'surface_area_factor' must be provided together with 'epsilon'.

  • Type: Optional[float]
model

Specify the continuum model to use.

  • Type: Optional[str]
solvent

Specifies solvent for the solvation model. Incompatible with specifying 'epsilon'.

  • Type: Optional[str]
surface_area_factor

Specifies a factor which will be multiplied with the solvent accessible surface to yield a surface energy term. Only to be used in conjunction with 'epsilon'.

  • Type: Optional[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 gfn1_v0
  • The value must be one of:
    • gfn1_v0 - GBSA solvation model for GFN1-xTB
    • gfn1_v1 - GBSA solvation model for GFN1-xTB, including hydrogen-bonding correction for water

List of available solvents

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)