From owner-chemistry -A_T- ccl.net Thu Oct 6 08:05:00 2011 From: "Christopher Cramer cramer .. umn.edu" To: CCL Subject: CCL:G: dG of solvation standard state corrections Message-Id: <-45594-111006080344-2253-K8wgSODFPx0usDUPH/zwoQ]*[server.ccl.net> X-Original-From: Christopher Cramer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=us-ascii Date: Thu, 6 Oct 2011 07:03:36 -0500 Mime-Version: 1.0 (Apple Message framework v1084) 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 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-7541 Mobile: (952) 297-2575 email: cramer:_:umn.edu jabber: cramer:_:jabber.umn.edu http://pollux.chem.umn.edu/~cramer (website includes information about the textbook "Essentials of Computational Chemistry: Theories and Models, 2nd Edition")