University of Florida MO School
- From: jkl \\at//
- Subject: University of Florida MO School
- Date: Mon, 04 Feb 91 12:30:47 EST
I (jkl \\at// ccl.net) forward the message from University of Florida:
In your research, do many questions about molecular structure, spectra
and reactivity arise? The Florida Quantum Theory Project offers the
sixth edition of their popular one-week short course which will help you
to answer the following questions:
What is the structure of a proposed novel compound?
What is the activation barrier for a potential reaction mechanism?
How can I predict where to look for the vibrational and electronic
spectra of a molecule to identify it?
What are the structures, spectra and energetics of a transient reaction
How can I assess the effect of adding a substituent on the color of a
dye molecule without synthesis?
Can I inexpensively screen functional molecules like drug derivatives
to identify the best prospects for success?
How can computer graphics provide a new perspective on chemistry?
How can I better understand and evaluate the quantum chemical analysis
which accompanies more and more articles in the best chemical journals?
If such questions are important to you, we invite you to attend our course
on molecular orbital theory. The course is designed for scientists who are
active researchers and recognize the potential for applying molecular orbital
theory to molecules in order to provide information that is otherwise
unavailable; and for managers, supervisors and research directors who may
be interested in an overview of recent advances in computational quantum
chemistry and how they may be employed to enhance the productivity of their
We invite you to learn the essentials of molecular mechanics from Nigel
Richards; semiempirical molecular orbital methods MINDO and AM1 and their
organic chemistry applications from M.J.S. Dewar, spectroscopic INDO and
CNDO from Michael Zerner; basis sets and ab initio SCF theory from
Yngve Ohrn; and correlated methods, many-body perturbation theory (MBPT;
also known as MP) and coupled-cluster (CC) theory from Rod Bartlett; augmented
with computer graphics by George Purvis of the Textronix CAChe group. John
Stanton coordinates the laboratory exercises. The staff's expertise spans
the range from biomolecular applications, through organic chemistry, to the
highest levels of ab initio methods. The course includes discussion of methods
for the determination of energy "derivatives" and their application to
minima and transition states on potential energy surfaces and to predictions
of vibrational spectra. Applications are brought to life by employing a wide
variety of graphics techniques to visualize the formation of chemical bonds,
or the potentials that molecules exert upon each other.
Computer applications in chemistry are becoming essential. This is an
opportunity for your research group to add a computational capability
that can provide results to complement the other aspects of research.
If you are interested in attending our course, which will be held at
the Univerisity of Florida from 5/5-5/11 of this year, send email to
linsley \\at// qtp.ufl.edu
and the appropriate registration forms will be sent to you. We hope to
be hearing from all of you soon.
Rodney J. Bartlett
Graduate Research Professor of
Chemistry and Physics