1997-04-04
boein@nsc.liu.se

Quantum Chemistry for Engineers and Chemists in the Chemical Process Industry


   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. Philip 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.