summary of solvation models



Sorry for late summary of solvation model.  The review paper by Cramer and
 Truhlar is excellent for this topic. : Chem. Rev. 99, 2161-2200 (1999)
 Thank you for all responses. My original question was;
 Tue, 15 Feb 2000, Ohyun Kwon wrote:
  Dear CCLers;
  I have little experienced about the solvation model caclulation.
  Would anyone give some suggestions on this matter? Also
  please recommend which method is effective and best. I will summarize
  it. Thank you in advance.
  Ohyun Kwon, graduate
  Department of Chemistry
  Auburn Universuty
  Auburn, AL 36849 USA
  The resposes are;
 1)
  Two questions arise when you do solvation model
  calculations in quantum chemistry. One is the availability of an
  acceptable method and the second the applicability of the results. For
  example, in Gaussian, you can only do MP2 single point SCRF
  calculations, while we know MP2 gives better results in gas-phase. True
  geometry optimizations are possible at the HF and DFT levels, whose
  applicability is still under constant investigation. (viz. DFT is good
  for many equilibrium species, its application to the transition states
  is a million dollar question !!).  Selecting choice of method is
  important and left to question of one's belief, while size consistency
  in solvents is still an unresolved issue for calculation of activation
  barriers. Belief of obtained results from single-point SCRF MP2
  calculations vs. HF/DFT optimized solvent calculations is in the eye of
  the behold. Good luck with solvation model calculations.
  Sree
  Dr. Sreedhara Rao,
  Department of Chemistry
  Washington State University,
  Pullman, WA 99164.
  voleti - at - wsunix.wsu.edu (509)-335-5754
 2)
   Please have a look at Chem. Review, 1999, 99,2161-2200.
 -------------------------------------
 Yongxing Liu Department of Chemistry
 Wesleyan University
 Middletown CT 06459
 Tel: 860-685-2777
 -------------------------------------
 3)
 You're question is the subject of literally thousands of pages of
 scientific literature.
 If you are interested in continuum solvation models, may I suggest the
 recent review by Don Truhlar and myself ("Implicit Solvation Models:
 Equilibria, Structure, Spectra, and Dynamics" Chem. Rev. 1999, 99, 2160).
 If you are interested in explicit solvent models, a good place to start
 might be Levy and Gallicchio, Ann. Rev. Phys. Chem. 1998, 49, 531. Older
 reviews by Jorgensen, Kollman, van Gunsteren, and others are also useful
 As for which method is "best", such a question cannot be answered
 without
 more explanation of what your quality function is. A continuum model will
 do a lousy job of giving you radial distribution functions, but will save
 you rather a lot of time if what you really want is Henry's constant for a
 small organic molecule.
 CJC