QuantumChemistry
SolventDatabase
search for a specific solvent or family of solvents
Calling Sequence
Parameters
Description
Examples
SolventDatabase(solvent) SolventDatabase(solvent=dielectric)
solvent
-
string; name or partial name of a solvent
dielectric
float; value of the solvent's dielectric constant
The SolventDatabase searches all available solvents whose names contain the given string solvent.
The first calling sequence yields a list of available solvents containing the given keyword and their dielectric constants.
The second calling sequence solvent=dielectric adds the solvent and its dielectric constant to the database.
The database controls the solvents that are available to the implicit solvation model in DensityFunctional or RDMFunctional.
If all arguments are omitted, i.e. SolventDatabase(), then all solvents in the database are returned as a list.
For a list of the predefined solvents and additional details, refer to Solvent.
withQuantumChemistry:
Using SolventDatabase, we search for solvents containing "Toluene"
SolventDatabaseToluene;
p-IsoPropylToluene,2.23220000,Toluene,2.37410000,o-ChloroToluene,4.63310000,a-ChloroToluene,6.71750000,o-NitroToluene,25.66900000
Next we can perform a DFT calculation for a water molecule in one of these solvents, i.e. "Toluene". After we import the geometry of water with the MolecularGeometry command
water ≔ MolecularGeometrywater;
water≔O,0,0,0,H,0.27740000,0.89290000,0.25440000,H,0.60680000,−0.23830000,−0.71690000
we use the DensityFunctional command to perform the DFT calculation.
data ≔ DensityFunctionalwater,basis=cc-pvdz,solvent=Toluene";
The solvent keyword implements a domain-decomposition COnductor-like Screening MOdel (ddCOSMO) for solvation, which accounts implicitly for the interactions between the specified molecule (solute) and solvent.
See Also
Solvent DensityFunctional RDMFunctional
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