From cramer@staff.tc.umn.edu Wed Mar 24 12:02:21 1993
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From: "Christopher J Cramer-1" 
Subject: Comp. Chem. Course Materials
To: chemistry@ccl.net
Date: Wed, 24 Mar 93 11:02:17 CST
Cc: gentry@chemsun.chem.umn.edu
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Colleagues,

	Given the increased interest in computational chemistry 
courses taught at the undergraduate and graduate levels, I 
have provided the computational chemistry archive at the Ohio 
State Supercomputer Center with an ASCII ftp file containing 
the majority of the materials used in the teaching of 
Chemistry 8003 here at the University of Minnesota. All 
chemistry graduate students are required to take at least two 
of three core courses during their first two years, and 
Chemistry 8003 is one of these. This core program is new.
Thus, this was the first time 8003 was taught.

	In this posting, I include only the general description (2nd below). 
The ftp file is roughly twenty pages long (Microsoft Word 
single spaced text only file). Jan has kindly provided me the foolproof
instructions for getting this by either ftp or e-mail (1st below).

	If you access these materials, we would be VERY grateful 
to receive your comments. 

Christopher J. Cramer
University of Minnesota
Department of Chemistry
207 Pleasant St. SE
Minneapolis, MN 55455-0431
cramer@staff.tc.umn.edu
(612) 624-0859

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You can obtain the materials (over 40kBytes file) via ftp or by e-mail:

How to get it using FTP:
========================
ftp www.ccl.net   (or ftp 128.146.36.5)
Login: anonymous
Password: Your_email_address
ftp> cd pub/chemistry/documents/comp-chem-courseware
ftp> ascii
ftp> get chem8003.txt
ftp> quit

How to get it using e-mail:
===========================
Send the following message
   select chemistry
   cd documents/comp-chem-courseware
   get chem8003.txt
to MAILSERV@ccl.net.


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Chemistry 8003 was a one quarter, four credit course. It met 
30 times in ten weeks for one hour each class. The classroom 
included a Mac IIsi on the ethernet hooked to a large-screen 
projector for demos. The course was taught for the first time 
in the Winter Quarter of 1992.

Attached are the course syllabus, outline, problem sets, 
handouts, and the final exam and final assigned paper. 
Literature articles were used heavily for discussion; the 
references are included in the course outline. The attached 
materials are not copyrighted, and we encourage their use by 
any organization or individual so inclined. Certain handouts 
did not lend themselves to ASCII reproduction, and are not 
included.

The 39 students (and roughly 15 auditors) had access 12 hours 
per day to a microcomputer lab. The software used in the 
course included PCModel, running on IBM 386 clones and 
Macintosh IIci's (we preferred the latter), AMSOL v.3.0.1 and 
Gaussian92. The latter two program suites were run on an IBM 
RS/6000 model 560. Communication with the workstation used 
NCSA Telnet v.2.5 for Macintosh. Students also had access to 
Microsoft Word 5.0, ChemDraw 3.0 and Chem3D 3.1 all running 
on Macs. All software was obtained under the appropriate 
license agreements except AMSOL and NCSA Telnet, which are 
currently public domain. Problem sets were completed by 
groups of two, the final exam and critical analysis paper 
were individual projects.

Some overall impressions were:

1) our syllabus was a bit ambitious given the time 
constraints -- we cut a few things down, although we still 
tried to cover all topics.

2) We converted about 5-10% of the class to computational 
chemistry, inspired another 25-30% to start using some 
modeling software in their experimental research, left 
another 50% with a demonstrably larger (and perhaps even 
appreciated) understanding of computational chemistry, and 
the remainder left with the same prejudices against theory 
with which they came in.

3) As a rule, physical chemists thought there wasn't enough 
theory, organic chemists thought there was far, far too much 
theory, inorganic chemists felt slighted that so few 
techniques existed to treat metals effectively , and 
biological chemists wondered who cared about small molecules 
anyway.

4) More workstation power would have been nice.

5) As far as the course text(s), Clark is very out of date at 
this point with regard to ab initio HF theory, fairly out of 
date with regard to semiempirical MO theory, but still quite 
reasonable for molecular mechanics and technical issues like 
Z-matrices, etc. Hehre, Radom, Pople and Schleyer was placed 
on reserve for the class, but deemed a bit too expensive and 
technical to be a required textbook. The same was true for 
the Reviews in Computational Chemistry series edited by Boyd 
and Lipkowitz. 

  -- With the exception of the conversion to comp. chem. rate 
(which we never expected to be so high!), all of these things 
were about what we expected, and we were pleased with the 
initial offering of the course. Obviously, we hope to improve 
on this in future years.


Christopher J. Cramer
Steven R. Kass