Subject: BOOKS ON QUANTUM CHEM

From: "E. Lewars" <[email-masked]>
Date: Sun, 14 Apr 1996 15:58:04 -0400 (EDT)

1996 April 14

  This is a response to the the request from David Trunec for suggestions for
books that explain quantum chemistry and how Gaussian 94 works.

  The details of the Gaussian codes are probably best learnt, by someone who
is _already_  deep into quantum chemistry and programming, from the _User's
Guide_, the _Programmer's Reference_, the source code, and the publications of
Pople et al and references in these publications.

  On a more accessible niveau, pedagogically, there are some very useful books:

1 "Quantum Chemistry", by Ira N. Levine, 4th ed., Prentice Hall, 1991.
  Very good introduction to QC, with problems (some answered). Chapters 15 and,
  especially, 16 and 17 give a nice, brief overview of current computational
  chemistry (a new edition may be out in a year or so).

2  "Approximate Molecular Orbital Theory" by Pople and Beveridge, 1970.
    Probably out of print, but still useful for its succinct treatment of the
    Hartree-Fock SCF method.

3  [I know you've read this one, David]
  "Exploring Chemistry with Electronic Structure Methods: A Guide to Using
   Gaussian", J. B. Foresman, A. Frisch; Gaussian Inc., Carnegie Office Park,
   Building 6, Pittsburgh, PA 15106 (1993); (412) 279-6700. ca. $40.
   Although this book is oriented toward Gaussian 92, it has information that
   would be useful to beginners using any kind of quantum mechanical molecular
   structure program.  MMX and semiempirical methods are mentioned only in
   passing, and Z-matrices are used throughout, although this kind of input is
   getting a bit oldfashioned.

2.  "A Handbook of Computational Chemistry", Tim Clark; Wiley (1985).
    A nice feature of this book is that it deals with MMX, semiemp. and
    ab initio.
    As expected for a book 11 years old, there is much discussion on how to
    write Z-matrices and only passing reference to the use of interactive
    molecule-building programs to create input.

5.  "Ab Initio Molecular Orbital Theory", W. J. Hehre, L. Radom, P. v.R.
     Schleyer, J. A. Pople; Wiley (1986).
     Still the bible of ab initio computations., although theory is only
     outlined.

6.   There are a series of very useful books on _using_ computational
     chemistry, published by:
       Wavefunction Inc., (18401 Von Karman, Suite 210, CA 92715, USA);
     FAX (714)955-2118);  [email-masked]
     They are interested in promoting the teaching of computational chemistry,
     and have produced books oriented toward their SPARTAN program, which  is
     a nice integrated MM-semiempirical-ab initio package.

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[email-masked]                         E. Lewars
FAX (705)748-1625                         Chemistry Dept
                                          Trent University
                                          Peterborough, Ontario
                                          Canada
                                          K9J 7B8                       
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