Subject: Summary: Comp Chem Course

From: [email-masked] (Lutz Ackermann)
Date: Mon, 29 Nov 93 16:03:35 +0100

Dear netters,

About two weeks ago I asked for suggestions concerning textbooks and
other educational material for a Comp. Chem. course. Here is a short
summary of quotations from various responses so far (thanks a lot ye'all!):

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-> A list of books has been on CCL on August 18 this year (I won't repeat that)

-> "Reviews in Computational Chemistry Vol 4" eds Boyd & Lipkowitz
   VCH, 1993.  Chapter 4 was written by professors from 3 different Universities
   on their experiences teaching comp chem to undergraduates. There are 
   also more references at the end of the chapter.

-> Even if you don't have GAUSSIAN for Windows the textbook that
   comes with it is sold separately and is pretty good.
   Foresman and Frisch Exploring Chemistry etc isbn 0-9636769-0-3
   20 dollars (?) or so direct from GAUSSIAN Inc

-> You might look at Chapter 15 of Levine's Quantum Chemistry text (4th ed).
   He has revised the material and it has some useful material.  I also
   has some stuff that Warren Hehre presented at an ACS short course that
   evaluates the performance of various ab initio, semi-emiprical, and
   mechanics methods.  Much of it I believe has been published under his
   name, which narrows a literature search considerably.  I will be using
   these materials for the last three weeks of my Quantum Chemistry
   course, as I do not have a full semester to teach the material.

-> We are also planning to introduce at least one experiment on the
   applications of Artificial Intelligence to Chemistry. If you
   are interested in this area, the text we shall use as a
   reference is a straightforward and short undergraduate text called
   "Applications of Artificial Intelligence in Chemistry". This
   text is part of the 'Oxford Chemistry Primers' series, published
   by Oxford University Press. I am the author (Dr Hugh Cartwright, Physical 
   Chemistry Laboratory, Oxford University, UK) and the ISBN
   number is ISBN 0-19-855736-1; it should be published in about
   4 weeks, and cost about 12-15DM (5 pounds UK). It is very much
   an introductory text, assuming no knowledge of AI (and almost
   no knowledge of computing as well!) It was written for scientific
   undergraduates in general, not just chemists.

-> One book I have found useful, at the undergraduate level, is:
                     _Molecular Dynamics Simulation  Elementary Methods_
                  by: J.M. Haile
             Published by: Wiley Interscience
                 ISBN number:0-471-81966-2

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I have not yet evaluated all af the references cited above, so I will not
make any comment on those. It seems to me, that quite a lot of people are
interested in this subject (please, excuse me, that I did not answer 
individually, but I assume that this summary will be helpful, too).
I would encourage, that those, who have worked with textbooks or other
materials apt for teaching computational chemistry give reviews of those
via CCL-mail. Thanks a lot, once again!

L. Ackermann

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