Subject: Re: HyperChem (fwd)

From: "Schriver,M;Chemistry;" <[email-masked]>
Date: Thu, 2 Jun 1994 16:11:34 +0200 (IST)

I am going to forward this letter to the CCL because it
directly deals with the questions that I asked. It also 
provides a couple of good refs on the methods.

					Mel S.

***************** forwarded mail **************************

Dear Dr. Schriver,

I read your message about your application of HyperChem.

<stuff deleted>

I think,
before applying MOBY, or HyperChem, or similar programs, the
user should at least read a book on semiempirical methods,
their potential and their pitfalls, and how to check the
reliability of the results from those programs. Two of those
books were also published by Springer-Verlag, I attach
information on these books. (Available from Springer-Verlag New
York, Inc.)

<stuff deleted>

Sincerely yours
Rainer Stumpe
Sciences Editorial
Springer-Verlag
Tiergartenstr. 17
D-69121 Heidelberg

Phone: +49-(0)6221-487 310
Fax:   +49-(0)6221-487 139
Internet: [email-masked]

-------------------------------------------------------------
V.I. Minkin, B.Ya. Simkin, R.M. Minyaev, Rostov University,
Rostov, USSR

Quantum Chemistry of Organic Compounds
Mechanisms of Reactions

1990. XV, 270 pp. 66 figs. 35 tabs. Hardcover DM 148,- ISBN 3-
540-52530-0

This textbook on the application of ab initio and semiempirical
techniques for the analysis of organic reaction mechanisms is
designed for chemistry undergraduates. The material is
presented according to the mechanistic types: nucleophilic and
electrophilic substitution, addition reactions, radical,
pericyclic, proton and electron transfer reactions. Orbital and
electrostatic models are used for structural correlations of
interacting molecular systems along the reaction paths.
Particular attention is focussed on the characteristics of the
transition state. The text combines phenomenology with the
basic theoretical principles needed to understand and predict
chemical reactivity.

--------------------------------------------------------------
B.O. Roos, University of Lund, Sweden (Ed.)

Lecture Notes in Quantum Chemistry
European Summer School in Quantum Chemistry

With contributions by numerous experts
1992. VIII, 421 pp. 13 figs. 23 tabs. (Lecture Notes in
Chemistry. Vol. 58) Softcover DM 118,- ISBN 3-540-55371-1

Quantum Chemistry is the course material of a European Summer
School in Quantum  Chemistry, organized by Bjrn O. Roos. It
consists of lectures by outstanding  scientists who participate
in the education of students and young scientists.  The book
has a wider appeal as additional reading for University
courses. Contents: P.-A. Malmquist, Lund, Sweden: Mathematical
Tools in Quantum  Chemistry.- J. Olsen, Lund, Sweden: The
Method of Second Quantization.- P.R.  Taylor, Moffet Field, CA:
Molecular Symmetry and Quantum Chemistry.- B.O. Roos,  Lund,
Sweden: The Multiconfigurational (MC) Self-Consistent Field
(SCF)  Theory.- P.E.M. Siegbahn, Stockholm, Sweden: The
Configuration Interaction  Method.- T. Helgaker, Oslo, Norway:
Optimization of Minima and Saddle Points.-  P.R. Taylor, Moffet
Field, CA: Accurate Calculations and Calibration.- U.
Wahlgren, Stockholm, Sweden: Effective Core Potential Method.

Computational chemistry has today reached a status where
available methods and  program systems are also used by
scientists who are not specialists in the  field. As a result
there is a growing need to acquire the background knowledge
necessary for a skilful use of these methods. This book will be
useful as a  textbook for students and researchers interested
in learning more about modern  methodology in quantum
chemistry.