CCL: Parameters for PCM calculation

[John McKelvey <jmmckel|-|attglobal.net>]

 Sent to CCL by: John McKelvey [jmmckel##attglobal.net]
 Hello..
My $0.02....  I'm quite interested in solvation effects for TDDFT, and
 find the article in JACS, V128,p2072-2083 (2006) somewhat pertinent to
 this discussion.  It deals with TDDFT/PCM with various solvent [and
 their respective radii], and I find the results extremely
 interesting...  maybe even stunning in terms of accuracy for albeit a
 rather closed set of example molecular structures..
 Cheers,
 John McKelvey
 Andreas Klamt klamt---cosmologic.de wrote:
>  Sent to CCL by: Andreas Klamt [klamt*_*cosmologic.de]
>  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.
>  Regards
>  Andreas
>  Ramon Crehuet rcsqtc..iiqab.csic.es schrieb:
>  
> >  Sent to CCL by: Ramon Crehuet [rcsqtc.:.iiqab.csic.es]
> >  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>
> >  
> >  
> >  
>  
>