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Re: defines solvent

Alex Granovsky
gran@classic.chem.msu.su


Hi,

actually, for standard PCM geometry optimization runs, you need to specify just two parameters:

RSOLV = the solvent radius, in Angstroms
EPS = the dielectric constant

This information can be easily found in the literature.


EPSINF is at present used only by TDHF+PCM and TDDFT+PCM frequency dependent NLO properties jobs, so it is not used for geometry optimization.

Values for TCE, VMOL, STEN, DSTEN, CMF need to be given only for the case ICAV=1.

Regards,
Alex Granovsky


On Fri Jun 18 '10 5:43pm, Ahmad Mashhadi wrote
----------------------------------------------
>Iím going to optimize a molecule structure in 30 different solvents. Itís very important to achieve the most different structure. Please help to know how I can find the 8 numerical values to specify my solvent:

>RSOLV = the solvent radius, in units Angstrom
>EPS = the dielectric constant
>EPSINF = the dielectric constant at infinite frequency.
>TCE = the thermal expansion coefficient, in units 1/K
>VMOL = the molar volume, in units ml/mole
>STEN = the surface tension, in units dyne/cm
>DSTEN = the thermal coefficient of log(STEN)
>CMF = the cavity microscopic coefficient

>And here is list of my solvent name:

>Cyclohexane
>Hexane (n-Hexane)
>Heptane
>Triethylamine
>Tetrachloromethane
>Toluene
>Benzene
>Diethyl ether
>m-Xylene
>1,4-Dioxane
>Bromobenzene
>Chlorobenzene
>Tetrahydrofurane
>Ethyl acetate
>Chloroform
>Pyridine
>Dichloromethane
>Nitrobenzene
>1,2-Dichloroethane
>Butan-2-one
>Benzonitrile
>Acetone
>N,N-Dimethylacetamide
>N,N-Dimethylformamide
>Dimethyl sulfoxide
>Acetonitrile
>Nitromethane
>Propan-2-ol
>Benzyl alcohol
>Ethanol
>Methanol
>Formamide

[ This message was edited on Mon Jun 21 '10 at 2:37pm by the author ]


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