Subject: GETTING STARTED WITH GAUSSIAN ETC

From: "E. Lewars" <[email-masked]>
Date: Wed, 26 Mar 1997 10:53:03 -0500 (EST)

1997 March 26

 H Y Jeong recently asked how he could get started using programs like
Gaussian.

1 General information on computational chemistry:
  "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  A very useful introduction to comp. chem., oriented toward Gaussian:
  "Exploring Chemistry with Electronic Structure Methods"  J. B. Foresman,
   A. Frisch; Gaussian Inc., Carnegie Office Park, Building 6, Pittsburgh,
   PA 15106 2nd edition, (1996); for info about the book, email
   [email-masked]

   Although this book is oriented toward Gaussian (94; the first Ed. to G92),
   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 more stress is placed on
   Z-matrices than, perhaps, modern practice warrants.

4.  "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 12 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.

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.

     Finally, a beginner might try finding some published papers on topics
     related to his research and try repriducing the results.

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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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