Subject: summary of solvation models

From: Ohyun Kwon <[email-masked]>
Date: Tue, 28 Mar 2000 10:28:02 -0600 (CST)

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. 
 [email-masked] (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