QuantumChemistry
Solvent
Calling Sequence
Description
Options
Examples
solvent = name -- string; name of the solvent
The solvent keyword introduces an implicit solvent model into a density functional theory (DFT) or reduced density matrix functional theory (RDMFT) calculation.
The 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.
The SolventDatabase command can be used to list all predefined solvents or to search for a specific solvent or family of solvents.
In addition to using predefined solvents, the user can add custom solvents and their dielectric constants with SolventDatabase.
The predefined solvents, ordered by increasing dielectric constant, are as follows:
"None" "Argon" "Krypton" "Xenon" "n-Pentane" "n-Hexane" "2-MethylPentane" "2,4-DiMethylPentane" "Heptane" "2,2,4-TriMethylPentane" "n-Octane" "n-Nonane" "CycloPentane" "n-Decane" "1-Pentene" "n-Undecane" "n-Dodecane" "CycloHexane" "MethylCycloHexane" "PerFluoroBenzene" "n-Pentadecane" "n-Hexadecane" "e-2-Pentene" "Cis-1,2-DiMethylCycloHexane" "1-Hexene" "e-1,2-DiChloroEthene" "trans-Decalin" "Decalin-mixture" "1,4-Dioxane" "Cis-Decalin" "CarbonTetraChloride" "p-IsoPropylToluene" "Mesitylene" "TetraChloroEthene" "p-Xylene" "Benzene" "sec-ButylBenzene" "tert-ButylBenzene" "m-Xylene" "n-ButylBenzene" "1,2,4-TriMethylBenzene" "IsoPropylBenzene" "Toluene" "TriEthylAmine" "Xylene-mixture" "EthylBenzene" "o-Xylene" "HexanoicAcid" "CarbonDiSulfide" "1-Hexyne" "PentanoicAcid" "Thiophene" "Tetralin" "DiPropylAmine" "ButanoicAcid" "DiButylEther" "DiIsoPropylEther" "TriChloroEthene" "PropanoicAcid" "1-IodoHexaDecane" "DiEthylAmine" "DiPhenylEther" "1-FluoroOctane" "EthylPhenylEther" "PentylAmine" "Anisole" "DiethylEther" "Bromoform" "Thiophenol" "IodoBenzene" "ButylAmine" "o-ChloroToluene" "Chloroform" "PentylEthanoate" "1,2-DiBromoEthane" "PropylAmine" "ButylEthanoate" "1-BromoOctane" "DiIodoMethane" "BromoBenzene" "FluoroBenzene" "PropylEthanoate" "MethylButanoate" "ChloroBenzene" "1-IodoPentane" "DiEthylSulfide" "1-ChloroHexane" "n-MethylAniline" "EthylEthanoate" "MethylPropanoate" "1-IodoButane" "AceticAcid" "1-BromoPentane" "1-ChloroPentane" "EthaneThiol" "a-ChloroToluene" "MethylBenzoate" "o-Cresol" "MethylEthanoate" "IodoMethane" "Aniline" "1-IodoPropane" "1,1,1-TriChloroEthane" "2,6-DiMethylPyridine" "1,1,2-TriChloroEthane" "DiBromomEthane" "TetraHydroFuran" "1-Decanol" "IodoEthane" "1-Bromo-2-MethylPropane" "1-BromoPropane" "TriButylPhosphate" "EthylMethanoate" "1-ChloroPropane" "2-ChloroButane" "1-Nonanol" "MethylMethanoate" "Dichloromethane" "BromoEthane" "Quinoline" "z-1,2-DiChloroEthene" "2-BromoPropane" "2,4-DiMethylPyridine" "2-Octanone" "DiMethylDiSulfide" "n-Octanol" "2-MethylPyridine" "o-DiChloroBenzene" "Pentanal" "DiChloroEthane" "5-Nonanone" "IsoQuinoline" "1-Heptanol" "3-MethylPyridine" "2-Heptanone" "4-MethylPyridine" "4-Heptanone" "m-Cresol" "BenzylAlcohol" "2-Methyl-2-Propanol" "1-Hexanol" "4-Methyl-2-Pentanone" "Pyridine" "Butanal" "CycloPentanone" "2-Hexanone" "1-Pentanol" "2-Pentanone" "CycloHexanone" "2-Butanol" "2-Methyl-1-Propanol" "3-Pentanone" "CycloPentanol" "2-MethoxyEthanol" "1-Butanol" "AcetoPhenone" "Benzaldehyde" "Butanone" "Propanal" "2-Propen-1-ol" "2-Propanol" "Acetone" "1-Propanol" "1-NitroPropane" "ButanoNitrile" "Ethanol" "BenzoNitrile" "2-NitroPropane" "o-NitroToluene" "2,2,2-TriFluoroEthanol" "NitroEthane" "PropanoNitrile" "Methanol" "NitroBenzene" "Acetonitrile" "NitroMethane" "n,n-DiMethylFormamide" "n,n-DiMethylAcetamide" "1,2-EthaneDiol" "TetraHydroThiophene-s,s-dioxide" "DiMethylSulfoxide" "FormicAcid" "Water" "Formamide" "n-MethylFormamide-mixture"
References
E. Cances, Y. Maday, B. Stamm, J. Chem. Phys. 139, 054111 (2013). "Domain decomposition for implicit solvation models"
F. Lipparini, B. Stamm, E. Cances, Y. Maday, B. Mennucci, J. Chem. Theory Comput. 9, 3637-3648 (2013). "Fast Domain Decomposition Algorithm for Continuum Solvation Models: Energy and First Derivatives"
F. Lipparini, G. Scalmani, L. Lagardere, B. Stamm, E. Cances, Y. Maday, J.-P.Piquemal, M. J. Frisch, and B. Mennucci, J. Chem. Phys. 141, 184108 (2014). "Quantum, classical, and hybrid QM/MM calculations in solution: General implementation of the ddCOSMO linear scaling strategy"
withQuantumChemistry:
The command SolventDatabase accepts a name or part of a name and returns all matching solvents and their dielectric constants. 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";
See Also
QuantumChemistry DensityFunctional RDMFunctional SolventDatabase
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