CCL:G: dG of solvation standard state corrections

 Sent to CCL by: Christopher Cramer [cramer||umn.edu]
 Gaussian, and as far as I know every solvation model implemented in any code,
 anywhere, computes the 1 M --> 1 M standard-state free energy of solvation.
 Standard-state adjustments are a user responsibility...
 For additional discussion of constructing partition functions (the 1.89 kcal/mol
 term mentioned below comes from an adjustment of the translational partition
 function from 1 atm to 1 M standard "concentration" (1 atm specifies a
 concentration if one assumes ideal-gas-like behavior)), CCL subscribers may be
 interested in doi: 10.1021/jp205508z
 Chris
 On Oct 6, 2011, at 6:10 AM, James McDonagh jm222[-]st-andrews.ac.uk wrote:
 >
 > Sent to CCL by: "James   McDonagh" [jm222 : st-andrews.ac.uk]
 > Dear CCL subscribers,
 >                      I'm currently working with G09 using continuum
 solvation
 > models to calculate dG of solvation. I am trying to establish which
 standard
 > state conventions are used by IEFPCM and SMD in such calculations?
 >
 > In the SMD methods paper I noted there to be a correction of 1.89kcal/mol
 for a
 > standard state change from 1 atm to 1 mol/L. Can anyone tell me if this is
 > included in the Gaussian implementation or needs to be added by the user?
 >
 >
 > Many thanks in advance,
 >
 > James>
 >
 --
 Christopher J. Cramer
 Elmore H. Northey Professor
 University of Minnesota
 Department of Chemistry
 207 Pleasant St. SE
 Minneapolis, MN 55455-0431
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 (website includes information about the textbook "Essentials
     of Computational Chemistry:  Theories and Models, 2nd Edition")