From firstname.lastname@example.org Wed Mar 24 12:02:21 1993
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From: "Christopher J Cramer-1"
Subject: Comp. Chem. Course Materials
Date: Wed, 24 Mar 93 11:02:17 CST
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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
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 22.214.171.124)
ftp> cd pub/chemistry/documents/comp-chem-courseware
ftp> get chem8003.txt
How to get it using e-mail:
Send the following message
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
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
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
-- 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