Subject: Applied Molecular Orbital Theory Workshop

From: "Karen Yanke" <[email-masked]>
Date: Thu, 24 Feb 94 11:38:49 EST

Ninth Florida Workshop on Applied Molecular Orbital Theory

Dear Colleague:

In your research, do many questions about molecular structure, spectra
and reactivity arise? The Florida Quantum Theory Project offers the
ninth edition of their popular one-week short course that 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 or electronic
spectra of a molecule to identify it?

What are the structures, spectra and energetics of transient reaction
intermediates?

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, such as 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
that 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 research unit.

We invite you to learn the current developments in empirical potentials
>from Nigel Richards; semiempirical molecular orbital methods, such as
AM1, SAM1, CNDO and INDO, from Michael Zerner; 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 CAChe Scientific;
and modern density functional theory (DFT). John Watts and Nevin
Oliphant will coordinate the laboratory exercises. The staff's expertise
spans the range from biomolecular applications, through organic
chemistry, to the highest levels of ab initio methods and DFT. 
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 enhance your computational
capabilities to provide results to complement the other instrumental
techniques at your disposal. In addition to providing lecture material
to assist you to select the right methods and to appreciate their
limitations, the intent of this course is to provide "hands-on"
experience with state-of-the-art computer programs executing on CAChe
Scientific workstations and QTP computers.

To take advantage of inexpensive plane fares that include a Saturday
night stay, the course is scheduled for semester break on the campus of
the University of Florida, with arrival on Sunday, May 1, and
recommended departure on Sunday, May 8, 1994. Lectures are presented in
the morning and early afternoon, with computer lab sessions later in the
afternoon. Optionally, the computers are also available to participants
in the evenings and all day Saturday, May 7, for additional work on
applications. We also devote time to hear about your research problems
and try to assist you in using theoretical methods to help solve them.

Social events include a welcoming reception Sunday evening and dinners
Monday, Wednesday and Friday that are held at the best restaurants in
the area. Tuition, which includes room, dinners, coffee and detailed
lecture notes, is at an inclusive $1250 per person. Enrollment will be
limited to 25 participants, housed in single rooms at the Reitz Union on
campus. Companions are invited to accompany a participant by payment of
an additional $100 to cover the social affairs and room increment.  

Registration plus a check or purchase order payable to the University of
Florida Research Foundation will be required before April 15, 1994, and
should be sent directly to me at the Quantum Theory Project, P.O. Box
118435, University of Florida, Gainesville, FL 32611--8435.  Please send your 
address via e-mail to Mrs. Yanke in my office and she will send you a registration
form by mail or fax if you prefer ([email-masked]).   

We hope that you or some of your colleagues will find our course to be
of interest. If we can provide any further information, please call us.

Sincerely,

Rodney J. Bartlett
Graduate Research Professor
of Chemistry and Physics