Subject: Books for teaching computational chem

From: "E. Lewars" <[email-masked]>
Date: Tue, 22 Mar 1994 18:00:48 -0500

"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 know of is SPARTAN.
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