From balajiv@ncsa.uiuc.edu Tue Apr 22 11:58 EDT 1997
From: "Balaji Veeraraghavan" <balajiv@ncsa.uiuc.edu>
To: chemistry@www.ccl.net
Subject: 97.06.03 2nd Announcement for GAUSSIAN-94 WORKSHOP at NCSA
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The National Center for Supercomputing Applications and
Gaussian, Inc. are pleased to announce:
Quantum Chemistry for Engineers and Chemists in the
Chemical Process Industry
Date: June 3-6, 1997
Location: National Center for Supercomputing Applications
Urbana-Champaign, IL
The National Center for Supercomputing Applications (NCSA) in conjunction
with Gaussian, Inc. are pleased announce a workshop tuned to address the
needs of researchers in the chemical process industry who need to add
electronic structure methods to their arsenal of research tools.
State of the art electronic structure methods and main stream chemical
process industry (CPI) applications are converging at a rapid pace.
Computational models now have the accuracy and reliability to predict
physical properties at costs and time frames competitive with experimental
approaches. This course will lay out the methods of electronic structure
theory and describe how to extract physical properties from calculations.
While this workshop is oriented to chemical engineering topics we encourage
you to consider sending chemist/chemical engineer teams to gain optimal
benefit.
Instructors:
Dr. Michael J. Frisch Gaussian, Inc.
Prof. Phillip Westmoreland Univ. of Massachusetts
Prof. Matthew Neurock Univ. of Virginia
Dr. Douglas J. Fox Gaussian, Inc.
Tentative Agenda Topics:
Computational Chemistry: A CPI Perspective
Introduction to Electronic Structure Theory
Predicting Thermodynamics with Model Chemistries
Geometry Optimization Techniques
Electron Correlation Methods
Density Functional Theory Methods
Theoretical Methods for Optical and UV Spectra
Predicting Molecular Properties
Continuum Models for Solvation
Case Studies: Electronic Structure Methods in Process Design
: Model Assessment for Physical Properties
There will be hands-on sessions each day between the morning and afternoon
lectures. Additional hands-on sessions will be available until the building
closes. Workshop participants will be provided with use of an SGI
workstation to complete exercises, experiment and/or conduct short research
topics. Each workshop participant will also be provided a copy of the
lecture notes, a copy of Exploring Chemistry with Electronic Structure
Methods (2nd. Ed.) and a copy of the Gaussian 94 User's Reference.
For Application please contact:
Workshop Coordinator
Gaussian, Inc.
Carnegie Office Park
Bldg. 6, Suite 230
Pittsburgh, PA 15106 USA
Additional information can be obtained from
Telephone: (412) 279-6700
Fax: (412) 279-2118
Email: info@gaussian.com
DEADLINES:
Receipt of Registration Materials: May 2, 1997
This notice is sent without warranty of any kind, expressed or implied
by Gaussian, Inc. or NCSA. Gaussian is a registered trademark of
Gaussian, Inc.
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Balaji Veeraraghavan, Ph. D. Phone : 217-333-2754
Research Programmer, Chemistry Fax : 217-244-2909
NCSA email : balajiv@ncsa.uiuc.edu
4151 Beckman Institute
405 N. Mathews Avenue
Urbana, IL 61801
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