Specifies the solvation of a given method.
Specify the continuum model to use. Currently, the only supported model is the Generalized Born method with surface area corrections,
model = "gbsa".
Specifies solvent for the solvation model
- Available solvents are
ether- Diethyl ether
octanol- Octanol (protic solvent)
water- Water (protic solvent)
epsilon(since Sierra v1.5.0)
Specifies the dielectric constant for the solvent. This is mutually exclusive with the
solventoption. It is highly recommended to work with a named
solventas that will account for additional effects, e.g. hydrogen bonding in case of a protic solvent. A
surface_area_factormust be specified together with a value for
surface_area_factor(since Sierra v1.5.0)
Only possible and at the same time required when a value for
epsilonis 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.
- Details relating to the solvation model
Available options for input
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