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Implicit Solvation

Keywords of the ImplicitSolvation input block

Keyword Format Description Default
ChargeRepresentation string There are several options available: PointLike uses 1/r as operator o in integrals, Gaussian uses erf(zeta*r)/r. Gaussian
Epsilon double Set the dielectric constant used in the scaling factor f(ε) = (ε-1)/(ε+x). Note: Do not add Solvent is setting this value manually. 1.0
IntegralThreshold double Threshold for a ShellPair's S00-element screening. 1e-12
LebedevOrder integer Set order for generation of surface points by Lebedev's quadrature 8
Model string Select a model to use. This is equivalent to setting x in f(ε) to 0 CPCM7, or 0.5 COSMO8 CPCM
NewRadius string double Set the VdW radius of an atom sort (string) to another value (double). Can be used multiple times to define multiple radii. Important: this only affects the cpcm-module and the scaling is still to be applied.
PCGMaxIter integer Set the max number of iteration for the PCG algorithm. 100
PCGThreshold double Threshold for the residual in PCG algorithm. 1e-10
RadialScaling double In CPCM the VdW-radii of the atoms are scaled by a constant to approximate the solutes surface. 1.2
ReadSolvFile string string Use the option to read in a file from a previous calculation. The first string is the filename, from which the points are to be read. The second string describes the properties to be read. Options are OverwriteAll and NoRead
UpdatingScheme string Direct: Solve Aq=-fv every iteration1,2,3, Gradient: update charges q from charge-gradient (currently not working)4,5,6 Direct
Solvent string Chooses the predefined settings for abundant solvents (available solvents are listed below)
Solver string Select a model to solve CPCM-equations (Aq=-f(ε)v). Inverse forms the inverse of the A-matrix once, while pcg9 needs time every iteration (but much less) PCG

Available Solvents

Solvent Epsilon
AceticAcid 6.15
Acetone 20.7
Acetonitrile 37.5
Anisole 4.33
Benzene 2.27
Bromobenzene 5.17
Carbondisulfide 2.6
Carbontetrachloride 2.24
Chlorobenzene 5.62
Chloroform 4.81
CHCL3 4.81
Cyclohexane 2.02
Dibutylether 3.1
ODichlorobenzene 9.93
Dichloroethane 10.36
Diethylamine 3.6
Diethylether 4.33
Dimethoxyethane 7.2
Dimethylacetamide 37.8
Dimethylformamide 36.7
Dimetgylsulfoxide 46.7
Dioxane 2.25
Ethanol 24.5
Ethylacetate 6.02
Ethylbenzoate 6.02
Formamide 11.1
HFIP 15.7
Isopropanol 17.9
Methanol 32.7
Nitrobenzene 34.82
Nitromethane 35.87
Pyridine 12.4
THF 7.58
Toluene 2.38
Trichloroethylene 3.4
Triethylamine 2.42
TrifluoroaceticAcid 8.55
Trufluoroethanol 8.55
Water 80.1
Oxylene 2.57

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