Subject: Workshop: Quantum Chemistry in the Chemical Process Industry

From: [email-masked] (David Moses)
Date: Thu, 30 Oct 1997 12:27:16 -0500 (EST)

Quantum Chemistry for Engineers and Chemists in the Chemical Process Industry

 Date:      January 6-9, 1998

 Location:  University of Houston
            Houston, Texas

   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.

 The University of Houston has agreed to host this workshop sponsored by
 the National Computational Science Alliance (NCSA) NSF PACI program and
 Silicon  Graphics Computer Systems.  This workshop is tuned to address the
 needs of researchers in the chemical process industry who want to add
 electronic structure methods to their arsenal of research tools.

     Instructors:

       Dr. Michael J. Frisch            Gaussian, Inc.
       Prof. Phillip R. Westmoreland    Univ. of Massachusetts, Amherst
       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:     [email-masked]

  COST:  $250.00 per person.  Attendees will be responsible for their 
         own meals and lodging.  A list of hotels will be provided in 
         the registration materials.

  DEADLINES:

         Receipt of Registration Materials:      Nov. 26th, 1997

  This notice is sent without warranty of any kind, expressed or implied
  by Gaussian, Inc. or NCSA.  Gaussian is a trademark of Gaussian, Inc.

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