SolventDatabase - Maple Help
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QuantumChemistry

  

SolventDatabase

  

 search for a specific solvent or family of solvents

  

 

Calling Sequence

Parameters

Description

Examples

Calling Sequence

SolventDatabase(solvent)
SolventDatabase(solvent=dielectric)

Parameters

solvent

-

string; name or partial name of a solvent

dielectric

-

float; value of the solvent's dielectric constant

Description

• 

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.

Examples

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

(1)

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;

waterO,0,0,0,H,0.27740000,0.89290000,0.25440000,H,0.60680000,−0.23830000,−0.71690000

(2)

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