From chemistry-request- at -ccl.net Thu Feb 27 15:27:55 1992
Date: Thu, 27 Feb 92 14:10:41 EST
From: Dongchul Lim <lim-!at!-doctor.chem.yale.EDU>
Subject: Re: coformational analysis in molecules (polymers)
To: chemistry %-% at %-% ccl.net
Status: R

I found this article in sci.physics news group. I'm cross-posting it
because it is likely to be better answered in this mailing list.
-dongchul lim

MALLON&$at$&rzmain.rz.uni-ulm.de (Mallon Rainer):
> There are several approaches to do a convolutional analysis of molecules.
> 
> 1.) Purely quantummechanical methods, the socalled ab-initio-methods.
> 
> 2.) Semiempirical quantum - mechanical methods (like MINDO, MNDO, AM1 or
>     PCILO) where assuptions are made concerning the hamiltonian operator
>     and the wavefunction of the problem.
> 
> 3.) Force - field - approaches where only interactions between two particles
>     are taken into account. (like the central - force - field or the 
>     Urey - Bradley - force field.)
> 
> My questions concerning these methods are :
> 
> - Do You know an article where thes methods are compared to each other,
>   showing the different ways the work and the different results that can
>   be achieved ?
> 
> - What purely quantummechanical methods are known ? Did anyone compute 
>   more than lets says 100 atoms per molecule ?
> 
> - Is there someone working with the PCILO method ? I would be glad to hear so.
>   
> If i omitted an approach or a group of approaches, please tell me.
> 
> Thanks in advance.
> 
> Yours
>    RaMa.
> 
> ------------------------------------------------------------------------------
>  Rainer Mallon - University of Ulm - Germany - Department of Applied Physics