Subject: Summer Workshops

From: <[email-masked]>
Date: Fri, 24 May 1996 19:00:27 -0400

Reply-To:  Dr. James F. Harrison <[email-masked]>

            The Chemistry Department, Michigan State University
                            offers two workshops

                   Concepts, Techniques & Applications of
                 Electronic Structure Methods in Chemistry

                                      &

                          Scientific Visualization

                            Summer 1996 Schedule

   Concepts, Techniques & Applications of Electronic Structure Methods in
                                  Chemistry

                               July 8, 9 & 10
                              July 15, 16 & 17
                              July 22, 23 & 24

                          Scientific Visualization

                                 July 11 &12
                                July 18 & 19
                                July 25 & 26

   *** The two workshops are independent and may be taken individually ***

                              Workshop Sponsors
                         College of Natural Science
                           Department of Chemistry
                  Center for Fundamental Materials Research
                     Crop and Food Bioprocessing Center

         MSU is an Affirmative Action/Equal Opportunity Institution

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   Concepts, Techniques & Applications of Electronic Structure Methods in
                                  Chemistry

An intensive three day workshop on the application of modern electronic
structure methods to chemistry. The workshop consists of lectures which
provide an overview of theoretical techniques and laboratory sessions in
which participants receive hands-on experience on a wide variety of chemical
problems using the techniques discussed in lecture. An important goal of
this workshop is to develop a sense of which computational techniques are
appropriate for a particular problem and when computation may not be the
best approach. The capabilities, limitations and characteristics of several
electronic structure codes including Gaussian 92, GAMESS, SPARTAN, and DMol
will be discussed and demonstrated. This workshop will be of interest to
professionals in Chemistry, Biochemistry, or Materials Science who use or
make use of the results of computational chemistry in their work. Each
participant will have exclusive use of a Silicon Graphics workstation during
the workshop and enrollment will be limited to six participants/course,
ensuring individual attention.

Course Fee $600

Fee includes tuition, lecture and laboratory materials. A limited number of
partial tuition scholarships are available to faculty from four-year
colleges.

Workshop Instructor

Dr. James F. Harrison, Professor, Department of Chemistry, Michigan State
University received his Ph.D. from Princeton University in 1966, and was an
NSF postdoctoral fellow at Indiana University from 1966 to 1968 when he
joined the faculty in Chemistry at MSU. He has twenty five years experience
in teaching theoretical chemistry at all levels of the chemistry curriculum.
He has published 90 papers on various aspects of computational chemistry.

Workshop Structure

There will be lectures each day from 8:30 a.m. until noon and a laboratory
session from 1:30 until 5:30 p.m. Included will be an optional laboratory in
the evening from 7:30 until 10:00 p.m. during which participants can work on
problems of their own with the guidance of the workshop instructor. Topics
to be discussed include:

Restricted and unrestricted Hartree-Fock theory and applicability
Basis sets and the reliability of a calculation
Geometry optimization and vibrational frequencies
Density Functional theory and its applications
Electron density and electrostatic potentials
Semi-empirical methods: when to use one and why
Moller-Plesset perturbation theory and configuration interaction: when to
	use them
Multiconfiguration self-consistent field (MCSCF)
Comparison of functionality of various codes including Gaussian 92, GAMESS,
	SPARTAN and DMol

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                          Scientific Visualization

An intensive 2 day workshop on the methods and techniques of scientific
visualization. The workshop consists of lectures on visualization topics
followed by a laboratory in which participants will gain practical
experience in applying the concepts discussed in lecture. The workshop will
be especially valuable to scientists and engineers who are interested in
using visualization techniques in their data analysis and who want an
overview of the procedures, scope, and limitations of scientific
visualization. We will focus on the use of the visualization program Iris
Explorer, which provides a powerful environment for visualizing 2- and
3-dimensional data sets using procedures that are independent of the means
used to generate the data files being visualized. Each participant will have
exclusive use of a Silicon Graphics workstation during the workshop and
enrollment will be limited to six participants per course, ensuring
individual attention.

Course Fee $400

Fee includes tuition, lecture and laboratory materials. A limited number of
partial tuition scholarships are available to faculty from four-year
colleges.

Workshop Instructors

Mr. David Young, graduate assistant, Department of Chemistry, Michigan State
University has degrees from MSU in Computational Mathematics and Chemistry
and is working on his Ph.D. in Theoretical Chemistry. He has 4 years
experience in using and teaching visualization techniques to undergraduate
and graduate students in a variety of disciplines.

Mr. Paul Reed, computer specialist, Department of Chemistry, Michigan State
University has a B.S. in Computer Science from MSU and is working on his
masters degree in Computer Science. He has five years experience in
scientific visualization and has played a leading role in the development of
the MSU Chemistry Visualization Facility.

Dr. James F. Harrison (see previous page).

Workshop Structure

There will be a one-hour lecture and a three-hour laboratory each morning
(8:00-12 noon) and afternoon (1:30-5:30) Topics to be discussed include:

Explorer basics (modules, maps, libraries, linking modules, terminology)
Building maps (data types, linking, strategy)
Rendering (lights, colors, render modes, display modes)
DataScribe (templates, glyphs, arrays, lattices, icons, procedure,
	limitations)
Advanced Explorer topics (loops and scripting, building modules, customizing
	the setup parameter functions)
Types of visualizations, (structure, 1D, 2D, 3D, vector quantities,
	animations)
Colorizations (HSV vs. RGB, linear and nonlinear colormaps)

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                   1996 Summer Workshops Registration Form
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Participants may register by returning the following form or electronically.
(http://www.ccem.msu.edu/sumws/sumws.html)
However, payment must be submitted as described below.

Name:                                 
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Affiliation:
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Address (First Line):
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Address (Second Line):
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State:                                      
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Zip:
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Email:
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Fax:
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               Please indicate first, second or third choice:

 Electronic Structure Fee: $600       Visualization Fee: $400

               July 8-10                             July 11-12
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               July 15-17                            July 18-19
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               July 22-24                            July 25-26
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Make checks payable to: "Michigan State University", in U.S. funds. Workshop
fees include tuition, lecture, and laboratory materials. A limited number of
partial tuition scholarships provided by the Materials Research Science and
Engineering Center (MRSEC) and the office of the Vice Provost for University
Outreach are available to faculty from four-year colleges.

All workshop sessions are limited to six participants, and spaces are
reserved based on receipt of this completed form and prepaid workshop
fee(s). All registrations must be received by June 21. Complete housing
reservation information and workshop details will follow upon workshop
confirmation.

 For further information or to arrange 
 special handicapper accommodations            Mail registration form and
 please contact:                               fees to:

 Professor James F. Harrison                   MSU College of Natural Science
 Chemistry Department                          Outreach Programs
 Michigan State University                     215 North Kedzie Lab
 East Lansing, MI 48824-1322                   East Lansing, MI 48824
 Phone: 1-517-355-9715 ext. 295
 Fax: 1-517-353-1793
 email: [email-masked]            Deadline: June 21

         MSU is an Affirmative Action/Equal Opportunity Institution