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Calling Sequence
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solvent = name -- string; name of the solvent
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Description
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The solvent keyword introduces an implicit solvent model into a density functional theory (DFT) or reduced density matrix functional theory (RDMFT) calculation.
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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.
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The SolventDatabase command can be used to list all predefined solvents or to search for a specific solvent or family of solvents.
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In addition to using predefined solvents, the user can add custom solvents and their dielectric constants with SolventDatabase.
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Options
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The predefined solvents, ordered by increasing dielectric constant, are as follows:
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"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"
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References
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3.
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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"
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Examples
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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"
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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
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we use the DensityFunctional command to perform the DFT calculation
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