Subject: Summary of Quantum Texts

From: Charles Letner <[email-masked]>
Date: Tue, 25 Oct 1994 08:22:18 -0700 (PDT)

Hello all,
	A couple of weeks ago I posted a request asking for
recommendations for quantum mechanics text.  As promised, here is the
summary of the responses.   As you might expect I had a number of
responses.  Initally I was planning on just listing the references but that
ignores the comments that people had on certain books.  As a result the
summary is a little long, but more usefull I think.  Thanks to all who
responed.  I will now start on the quest for the perfect text....

Regards,
Chuck
e-mail: [email-masked]

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From [email-masked] Tue Oct 25 07:54:34

A good text that covers the essentials of quantum mechanics and applications
to computational chemistry is:

	"Ab Initio Molecular Orbital Theory" by W.J. Hehre, L. Radom,
		P.v.R. Schleyer and J.A. Pople, John Wiley & Sons,
		1986.

Since it is by some of the principle authors of the Gaussian series of
programs the text presents much of the techniques that are available in
that program.  It gives good details of results of calculations for
differing methods and basis sets.  It's really an excellent (and expensive)
book.

Another text that is strictly a quantum chemistry text and doesn't
deal with comp. chem. specifically is:

	"Modern Quantum Chemistry: Introduction to Advanced Electronic
		Structure Theory" by A. Szabo and N.S. Ostlund, 
		MacMillan Publishing Co., 1982.

----------------------------
From: [email-masked]

An excellent text is Quantum Chemistry by John Lowe.

----------------------------
From: Leslie Perkins <[email-masked]>

I have found that the book "Modern Quantum Chemistry" by Szabo and
Ostlund, to be very useful.  It not only covers basic quantum 
mechanics, but also deals with the basis functions, and calculations 
using HF (RHF and UHF), CI, MCSCF, CCA, (to name a few).  Unfortunately,
this book is now out of print, and it took me about a month to locate a
used copy.

----------------------------
From: "Thomas M. O'Connell" <[email-masked]>

I had a very friendly introduction to molecular orbital theory
in graduate school in a class that used as one of the texts :
Quantum Mechanics for Organic Chemistry by Howard Zimmerman 
(Academic Press).  It does not cover much of the high end
computational stuff e.g. DFT, but it is a very good introduction
to the LCAO ( linear combination of atomic orbitals ) approach
along with group theory and other topics that give a good
foundation for further study.
	Hope this helps.	Best Regards,
						Tom

-----------------------------
From: Mike Beachy <[email-masked]>

As far as computational chemistry, a good book is Szabo and Ostlund's
"Modern Quantum Chemistry: Introduction to Advanced Electronic
Structure Theory."  I'd say it's around the right level for someone
having a graduate chemistry course in quantum.

I like Cohen-Tannoudji, Diu, and Laloe's "Quantum Mechanics" for a
general reference, but if you want something more chemistry
oriented/more basic, check out Levine's "Quantum Chemistry."  I like
Levine's book better than McQuarrie's "Quantum Chemistry," which seems
to be another popular one.

----------------------------
From: "Francis M. Klein" <[email-masked]>

I recommend "Ab Initio Molecular Orbital Theory", By Hehre, Radom, 
Schleyer, and Pople.  It's published by Wiley.  Very clearly written, 
with lots of applications.

"Approximate Molecular Orbital Theory", by Pople and Beveridge, gives a 
very useful introduction to MO theory, in a very small space.  Published 
in 1970, by Mc-Graw-Hill, it's one of my favorites.

-----------------------------
From: "E. Lewars" <[email-masked]>

Charles Lettner says he would like to brush up on his quantum chemistry and
asked for textbook suggestions.  i think he couldn't do much better than
work his way through *Quantum Chemistry* by Ira N. Levine (I think the 4th
is the latest ed., 1991; Prentice-Hall).  It starts at the start and takes
you through atoms, to molecules and the Hartree-Fock procedure, and gives
brief intros to CI, Mo..ller-Plesset and density functional.  The last
3 Chap's are a compact intro to ab initio and semiempirical methods.
The book is well-written, and goes beyond a bald presentation of facts
to offer at least an indication of the deeper meaning of QM's theorems.
This is a book not just to read; one should work as many of the problems
as possible.
I'm not sure what CL meant by a practical book, but *Experiments in
Computational Chemistry" (Hehre, Burke, Shusterman and Pietro; Wavefunction
Inc, 1993) is chock-full of things to do with the Spartan program; it 
should be applicable to some extent to, e.g., MOPAC, Hyperchem, Molgen
or Gaussian.

-----------------------------
From: Richard Bone <[email-masked]>

2 good texts are:
'Molecular Quantum Mechanics',  P. W. Atkins
and a general book on QM by  Lowe.  
Both are available in paperback, but neither address computational
chemistry in a specific sense.
There is also a monograph by W. G. Richards on Molecular Orbital Theory
whih contains a bit of both.

-----------------------------
From: C-hat Springer <[email-masked]>

These may be a bit low level but,

have you try

Szabo and Oustlands' book,
or J.P. Lowe's 'Quantum Chemistry'

or for a more 

McWeeney's 'Methods of Molecular Quantum Mechanics'
Parr and Yang 'Density Functional Theory'

------------------------------
From: Per-Ola Norrby <[email-masked]>

        It sounds to me like you are describing "Ab initio molecular
orbital theory" by Hehre, Radom, Schleyer, and Pople.  It may be too basic,
but it seems to be intended for chemists who want practical advice on basis
set choise, level of theory etc.  I imagine there are many pitfalls and
special cases of interest for pure theoreticians that are NOT included in
the book, but it seems to cover a lot of what is needed for applying QM
methods to "normal" organic chemistry problems.  This book, and
"Experiments in computational organic chemistry" by Hehre, Burke,
Shusterman, and Pietro, comes with the Spartan program.

------------------------------
From: Patrick Bultinck <[email-masked]>

Why don't you start with : 

I.N. Levine, "Quantum Chemistry", 4 th ed., 1991, Prentice-Hall

If you have done that you could move on to 

Szabo and Ostlund, "Quantum Chemistry", I do not have details on the 
latest ed., mine is very old, but still recognizable

The more technical stuff of optimization, differentiation is explained in 
e.g. Daudel, Leroy, Peeters, Sana's "Quantum chemistry", Again my copy is 
old, but I think you could easily locate the latest ed.

------------------------------
From: Rafael Iosef Najmanovich Szeinfeld {S <[email-masked]>

	I recomend you three texts in quantum mechanics. The first two 
are basic theory texts and the last one is a basic quantum chemistry text.

---->	Dicke & Witke. Introduction to quantum Mechanics. 
	A good text on concepts but short in really calculating something.

---->    Bransden & Joachain. Introduction to quantum mechanics.
	Ideal to learn theory and calculations.

---->    Karplus. Atoms and molecules.
	Good in the sense that it treats atoms and molecules but the 
theory is poorly explained using unnecessary bad arguments.

------------------------------
From: [email-masked]

Introduction to Quantum Mechanics by H.L.Strauss

Its a wonderful, concise and well written text. Basics of QM
are explained nicely..

-----------------------------
From: "Anthony J. Duben" <[email-masked]>

John Lowe's Quantum Chemistry book is in its second edition. This
is a superb book.

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From: Ashwin Dinakar <[email-masked]>

 Apart from the other books that have been recommended for quantum
mechanics I find the Feynman Lectures on Physics-Vol. III a very good book
for refreshing on the fundamentals.