Subject: RESPONSES TO INQUIRY ON A TEXTBOOK FOR COMPUT. CHEM. COURSE

From: <[email-masked]>
Date: Tue, 29 Mar 1994 10:20:46 -0600 (CST)

>FROM BILL WELSH [UNIV. OF MISSOURI-ST. LOUIS]: A FEW WEEKS AGO I ASKED FOR
RECOMMENDATIONS ON A TEXTBOOK FOR A (BEGINNER) GRADUATE COURSE IN 
COMPUTATIONAL CHEMISTRY.  I WANT TO THANK THE MANY PEOPLE WHO PROVIDED 
VALUABLE RESPONSES.  GIVEN THE LARGE NUMBER OF RESPONSES TO MY INQUIRY, I 
THOUGHT IT APPROPRIATE TO SHARE THE EDITED RESPONSES WITH MY COLLEAGUES ON 
THE NETWORK BULLETIN BOARD.  SO HERE IT GOES ....

For a practical guide to ab initio quantum chemistry, I have found the
guide from Gaussian Inc. ("Exploring Chemistry with Electronic Structure
Methods: A Guide to Using Gaussian") to be quite good.  In addition, NIH
appears to be developing an "electronic textbook" for molecular modeling.
Some of the information is specific to the NIH site, but much of it is more
general.  To take a look at it, access their Mosaic server at
http://www.nih.gov.
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The book titled "Experiments in Computational Organic Chemistry" by W. J.
Hehre, L. D. Burke, A. J. Shusterman and W. J. Pietro would be a very good
one to look into.  It is also fairly inexpensive (which your students would
appreciate).

__________________________________________________________

The best modern book is a little gem from Warren Hehre's people
at Wavefunction, Inc (714.955.2120). The name of the book is:

"Experiments in Computational Organic Chemistry", Warren J. Hehre,
Lonnie D. Burke, Alan J. Shusterman and William J. Pietro.

They are privately publishing this, but I'm sure he would give you
a few copies to check out...

Warren is making it available at pretty low prices (on the order
of $10-15 a copy), so I would check with him...

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The book titled "Experiments in Computational Organic Chemistry" by W. J.
Hehre, L. D. Burke, A. J. Shusterman and W. J. Pietro would be a very good
one to look into.  It is also fairly inexpensive (which your students would
appreciate).
 
__________________________________________________________

I have been looking at texts with a purpose similar to yours in mind.
So far the best ones I have come up with are 
"Experiments in Computational Organic Chemistry" by W.J. Hehre,
L.D. Burke, A.J. Shusterman, and W.J. Pietro

and

"Computational Simulations of Liquids" by Allen and Tildesley

but even these have their shortcomings.

Then, at a more advanced level, you might consider

"Quantum Chemistry, 2nd edition" by J.P. Lowe

It has nice homehowrk problems in quantum chemistry that explain
how basis set methods work. I also like

"Computational Quantum Chemistry" by A. Hinchliffe

but it has no homework problems.  In our physical chemistry sequence I
use MacQuarrie's "Quantum Chemistry" for the first semester of pchem
and our advanced pchem course (third semester) involves using computational
methods...for that course I plan to use Hehre et.al., allen and Tildesley,
and possibly Hinchcliffe (the first two texts are available in paperback).

*******************************************
 
A very good text for ab initio calculations is by Szabo and Ostlund, "Modern
Quantum Chemistry" isbn 0-07-062739-8 McGraw Hill 1-800-2-MCGRAW.

I used this text when I took a graduate level quantum chemistry. I highly
recomend it for students who have had at least a semester of quantum 
mechanics.

I recommend "Exploring Chemistry with Electronic Structure Methods"
by Foresman & Frisch.  It can be obtained from Gaussian Inc.
[email-masked]

Bill, there are two which spring imediately to mind.

1. Exploring Chemistry with Electronic Structure methods: a guide to Gaussian
   James B. Foresman and AE Frisch
   Available from Gaussian Inc
   ISBN: 0-9636769-0-3

2. Experiments in Computational Organic Chemistry
   Warren J. Herre and Lonnie D. Burke and Alan J. Shusterman and William J.
   Pietro
   available form Wavefunction Inc.

While both have their own axes to grind (gaussian vs spartan) both are just
what you are after.

They are also not terribly expensive.

 Here is a suggestion. I have used the book: " Molecular
Dynamics Simulation: Elementary methods" by J. M. Haile. It was written in 1992,
and has exercises at the end of each chapter. I find it very helpful.

	Since I don't have a comprehensive reference, some recommendations
for the quantum portion are.

	1.  Quantum Chemistry by McQuarrie (undergraduate)

	2.  quantum Chemistry by Levine (graduate)

	3.  Exploring Chemistry with Electronic Structure Methods
This is a users companion to Gaussian.  Available directly from Gaussian Inc.

[FROM PHIL BOWEN, UNIV. OF GEORGIA] I do not have a book solution 
for this year's class, but soon there 
will be a text available that you can use next year.  I will be 
writing and editing a textbook on this subject entitled "Methods 
and Techniques of Molecular Modeling".  The text is being 
published by Oxford University Press.  In addition to my writing, 
there will be chapters contributed by the following:  N. L. 
Allinger, Charles Brooks, III, Lee Pedersen, Lee Bartolotti, Matt 
Clark, Alan Richon, and Bob Pearlman.   The book is an 
introductory text designed for advanced undergraduates and first 
year graduate students.  There will be a separate problems 
manual to accompany the textbook.  I hope that this book will 
help to serve your needs once it is published and available.

It seems that my reply to the request for a computational chemistry
book has elicited some interest.  For those of you who are interested,
it is put out by Wavefunction, Inc.  Their phone number is (714) 955-2120
and their FAX number is (714) 955-2118.  Their is no edition number
listed in the book (copyright 1993).  It was written to be compatible
with the abilities of SPARTAN, though the experiments described within it
are certainly not limited to that software.

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"Experiments in Computational Orgenic Chemistry", by Hehre, Burke, Shusterman
and Pietro, which has recently been recommended on the net, is an excellent
book for showing the capabilities of computational chem in hands-on work.
It works most naturally with Wavefunction's SPARTAN program, but should be
adaptable to, e.g. Gaussian with some success.

"Exploring Chemistry With Electronic Structure Methods" by Foresman and
A. Frisch of Gaussian Inc is a very instructive book for those getting into
comp chem.  Unlike the Wavefunction book, it is devoted essentially entirely
to ab initio calculations ("Experiments.." deals with mechanics, semiemp and
ab initio), and input is limited to the Z-matrix (with a nod at cartesians),
while results must be interpreted by poring over the printed output, unless
you are lucky enough to have a program that will create Gaussian input from
mousedrawn structures, and bring wavefunctions to life, animate normal modes,
etc etc.  But "Exploring...." has plenty of valuanble information, and is well
worth reading [students read studying].

As for software, the only integrated MM, semiempirical, ab initio cum
supergraphics comp chem program I am aware of is SPARTAN.

I teach a course in Molecular Modeling of Proteins and have encountered the
same difficulty as you in finding a suitable text.  I had sent a response
to your message indicating a couple of sources that may be useful.  Another
article that you may want to look at is by Harvey and Tan, "Teaching
macromolecular modeling", Biophys. J. 63, 1683-1688, Dec 1992.
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A good book to start with is:

Clark, A handbook of computational chemistry: a practical guide to
chemical structure and energy calculations, Wiley, 1985.

You can't go past the (now) five volumes of "Reviews in Computational Chemistry" 
edited by Kenny Lipkowitz and Don Boyd, VCH 1990-1994 ISBN (vol 1) 0-89573-754-X 
VCH.  Has an appendix with info an all current modelling etc software.