CCL: Parameters for PCM calculation

 Sent to CCL by: Andreas Klamt [klamt*_*]
 Dear Ramon,
 you are right: almost all implicit solvation models are parameterized
 mainly for water and have a crude scaling for lower dielectric
 constants. You cannot expect that the specific details of a solvent as
 olive oil is reasonably quantitatively described by such implicit
 solvation method. I personally consider the change of te solvent radius
 according to the solvent as a very unphysical concept, and I doubt that
 there are any good rules how to set that radius.
 As far as I know, the only implicit solvation method that can deal with
 almost arbitrary solvent and solvents mixtures, even at variable
 temperatures without the need for any solvent information (not even the
 dielectric constant) is my COSMO-RS method. COSMO-RS describes solutes
 and solvents on the same quantum-chemical footing and brings them
 together by a statistical thermodynamics of interacting surfaces.
 For more details and lots of references see our homepage or my book
 "COSMO-RS: From quantum chemistry to fluid phase thermodynamics and drug
 design", Elsevier, 2005.
 Ramon Crehuet schrieb:
 > Sent to CCL by: Ramon Crehuet []
 > Dear CCLers,
 > I would like to do a PCM calculation using GAMESS and this program needs
 > some parameters for the solvent. I guess any software needs this
 > parameters. Ideally I should use olive oil as solvent, but ether has a
 > similar dielectric constant.
 > Precisely I don't know where to find the following properties:
 > * the solvent radius
 > * the thermal expansion coefficient
 > * the thermal coefficient of the surface tenstion
 > * the cavity microscopic coefficient
 > * solvent numeral density
 > * distances between the first atoms of each type and the cavity (can
 > this be just a guess or should this be calculated? And how?)
 > I have the feeling that usually only water is used as a solvent and that
 > although the method in GAMESS is general, the solvent parameters for
 > other solvents are not trivial and,thus, other solvents are rarely used.
 > Has anybody experience with that?
 > Thanks for your attention,
 > Ramon Crehuet>
 Dr. habil. Andreas Klamt
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