Subject: Definitions of terms

From: Christopher Cramer <[email-masked]>
Date: Thu, 14 Nov 2002 14:38:27 -0600 (CST)

Re below thread.

> 
> > We actually have a problem in semantics - who is the Computational
> > Chemist?  The one who develops the methods, or the one who is familiar
> > with the field and applies the appropriate methods to solve specific
> > problems?  It would seem that a lot of product-oriented work is
> > accomplished by the latter type of Computational Chemist, but not
> > without the contributions of the former.
> 
> But if you name "computational chemist" the one who develops the method,
> then who is the "theoretical chemist", in your view ?
> 
   I have done my best to stay out of this conversation over the last few
days because I do not want to appear as though I am indulging in a
shameless marketing ploy. So many posts have, however, worn down my
resolve, and I respond to the above question with a quote from Cramer, C. J.
"Essentials of Computational Chemistry" Wiley, Chichester:  2002.

   "With all these definitions in hand, we may return to a point raised in 
the preface, namely, what is the difference between 'Theory', 'Molecular 
Modeling', and 'Computational Chemistry'? To the extent members of the 
community make distinctions, 'theorists' tend to have as
their greatest goal the development of new theories and/or models that have
improved performance or generality over existing ones. Researchers involved 
in 'molecular modeling' tend to focus on target systems having particular 
chemical relevance (e.g., for economic reasons) and to be willing to 
sacrifice a certain amount of theoretical rigor in favor of getting the
right answer in an efficient manner. Finally, 'computational chemists'
may devote themselves not to chemical aspects of the problem, per se, but 
to computer related aspects, e.g., writing improved algorithms for solving 
particularly difficult equations, or developing new ways to encode or 
visualize data, either as input to or output from a model. As with any
classification scheme, there are no distinct boundaries recognized either
by observers or by individual researchers, and certainly a given research 
undertaking may involve significant efforts undertaken within all three of 
the areas noted above. In the spirit of inclusiveness, we will treat the 
terms as essentially interchangeable."

   This is from the end of Section 1 of the first chapter entitled "What
are Theory, Computation, and Modeling?" Wiley has made this chapter
available in .pdf form on its website, on amazon.com, and I have a copy on
my own website (http://pollux.chem.umn.edu/~cramer/Chapter_1.pdf) for any
who feel sufficiently interested to peruse it.

Chris

-- 

Christopher J. Cramer
University of Minnesota
Department of Chemistry
207 Pleasant St. SE
Minneapolis, MN 55455-0431
--------------------------
Phone:  (612) 624-0859 || FAX:  (612) 626-2006
Mobile: (612) 597-5275
[email-masked]
http://pollux.chem.umn.edu/~cramer
(website includes information about new textbook "Essentials
    of Computational Chemistry:  Theories and Models")