From jkl@ccl.net Fri Nov 29 17:12:40 1991
To: chemistry@ccl.net
Subject: MOPAC6 weirdness
Date: Fri, 29 Nov 91 17:12:32 EST
From: jkl@ccl.net
Status: R

Forwarding to the list (jkl@ccl.net):

> ================== included message ==============
> From eberlin%uxiqm05@iqm.unicamp.ansp.br Fri Nov 29 16:31:36 1991
> Date: Fri, 29 Nov 91 16:20:52 EDT
> From: eberlin%iqm.unicamp.ansp.br@OHSTVMA.ACS.OHIO-STATE.EDU (Marcos Eberlin)
> To: chemistry-request@ccl.net
> 
> Dear Nets,
> 
>         We have studied the gas phase chlorination of several aromatics
> compounds and were running PM3 calculations to help us decide for the
> sites of reaction.  The PM3 method (mopac6) gave, however, unexpected
> results on net charge which we report below for pyrrol.
> 
> PM3   N (+0.36)  C2 (-0.31) C3 (-0.16)
> 
> compare to:
> 
> AM1     N (-0.18)  C2 (-0.14) C3 (-0.20)
> 
> STO-3G  N (-0.31)  C2 (+0.02) C3 (-0.10)
> 
> 4-31G   N (-0.24)  C2 (-0.05) C3 (-0.17) Lowdin
>         N (-0.87)  C2 (+0.10) C3 (-0.25) Mulliken
> Has anybody noticed such a problem with PM3?
> Any comments?
> 
> Please, replay to   Marcos N Eberlin
>                     eberlin@iqm.unicamp.ansp.br
>                     Universidade Estadual de Campinas
>                     Campinas, SP   Brazil
> 

From chemistry-request@ccl.net Fri Nov 29 17:58:08 1991
Date: Fri, 29 Nov 1991 17:40 EST
From: "DOUGLAS A. SMITH" <FAX0236@uoft02.utoledo.edu>
Subject: Report on molecular modeling
To: chemistry@ccl.net
Status: R

There was a report on Molecular Modeling (expansion of the hardware
and software business, etc.) recently done by some commercial group,
or more likely an industrial analysis group.  I recall it cost big bucks
($800 - $1000).  Does anyone have the name of the group, or a contact
person at that group, and the title of the report?  Has anyone gotten
a copy, and if so, can you comment on the usefulness or accuracy of
the report?  Thanks for any information.

Doug Smith
Department of Chemistry
The University of Toledo
Toledo, OH