Subject: Re: CCL:CCL: Computational Chemist vs Theoretical Chemist

From: Richard Wood <[email-masked]>
Date: Fri, 26 Mar 1999 09:43:43 +36000

Hi-
   I would say that theoretical chemistry involves either a) developing 
theories, or b) using theories that involve quantum chemistry.  I would 
say that computational chemistry is the use of tools, be they quantum 
mechanical, or, mostly semi-empirical.  Thus, IMO, computational 
chemistry is a sub-field of theoretical chemistry.  
   In my "work" as a Ph. D. candidate, I do MD simulations of 
biologically important molecules.  These simulations involve classical 
mechanics and other semi-empirical techniques.  When people ask what I 
do, I say "I am a computational chemist", because i don't develop theory, 
I just use what theory has already been developed by others.

Richard

On Thu, 25 Mar 1999, STK wrote:

> 
> Hello,
> 
> I would like to know what the distinction is between a computational
> chemist and a theoretical chemist or are they the same? Many theoretical
> chemists who do vigorous computational calculations are adament that they
> are "theoretical chemists" and not "computional chemists".  Whereas
> people in fields like QSAR, bioinformatics, and 3D modeling clearly call
> themselves computational chemists and not theoretical.  Does computional
> chemistry encompass theoretical chemistry?  Has there been any
> authoritative definition on this?  Please enlighten us.
> 
> 
> 
> Thanks,
> 
> ==============================================================================
> Stephen T. Kim 	 Phone:  613-533-2647                   
>         	 Fax:    613-533-6669     		     
> 
> 
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