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]
 Type:
solvent

Specifies solvent for the solvation model
 Type:
str
 Available solvents are
benzene
 Benzenecarbontetrachloride
 Carbontetrachloridechloroform
 Chloroformcyclohexane
 Cyclohexaneether
 Diethyl etherheptane
 Heptanehexadecane
 Hexadecanehexane
 Hexaneoctanol
 Octanol (protic solvent)toluene
 Toluenewater
 Water (protic solvent)
 Type:
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 namedsolvent
as that will account for additional effects, e.g. hydrogen bonding in case of a protic solvent. Asurface_area_factor
must be specified together with a value forepsilon
. Type:
float
 Type:
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 solventaccessible surface area in order to take nonelectrostatic solvation effects into account. Type:
float
 Type:
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 GFN0xTB, gfn1_v2 for GFN1xTB, b973c_v1 for the DFTMethod and the B973c functional. No default otherwise.
 The value should be one of:
gfn0_v2
(since Sierra v1.5.0)  Improved GBSA solvation model for GFN0xTB, including hydrogenbonding correction for protic solventsgfn1_v2
(since Sierra v1.5.0)  Improved GBSA solvation model for GFN1xTB, including hydrogenbonding correction for protic solventsb973c_v1
(since Sierra v1.5.0)  GBSA solvation model parameterised for the B973c 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 GFN0xTB, including hydrogenbonding correction for watergfn1_v0
 GBSA solvation model for GFN1xTBgfn1_v1
 GBSA solvation model for GFN1xTB, including hydrogenbonding correction for water