Subject: Gaussian 92/DFT workshop

From: Hong Ma <[email-masked]>
Date: Tue, 25 Jan 94 10:31:00 -0500

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         INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE 

                     April 26-29, 1994

                       Presented by 
          The North Carolina Supercomputing Center
                           and
                       Gaussian Inc.
            
                           MCNC
            North Carolina Supercomputing Center
                    3021 Cornwallis Road
            Research Triangle Park, NC 27709-2889

    North Carolina Supercomputing Center (NCSC) is pleased to offer
    "Introduction to Gaussian:  Theory and Practice." This four day workshop
    will be presented in conjunction with Gaussian, Inc., on April 26-29,
    1994 at NCSC in Research Triangle Park, North Carolina.
   
    The workshop provides an overview of the Gaussian software package
    and introduces participants to electronic structure methods.
    This workshop will also provide an exellent review for researchers
    currently active in the field. Attendance is open to researchers at all
    levels of academic, government and industrial research.

    Gaussian 92/DFT is a user-friendly set of programs for performing ab
    initio, density functional, and semi-empirical molecular orbital
    calculations. This workshop provides an introduction to the underlying 
    theory along with practical pointers. All of the ab initio and density
    functional methods available in Gaussian 92 will be covered, along with 
    discussion on choosing methods appropriate to the chemistry being studied.
    Additional topics will include estimating computer resource requirements
    and dealing with computational difficulties.

    INSTRUCTORS:

       Dr. Michael J. Frisch               Lorentzian, Inc.
       Prof. H. Bernard Schlegel           Wayne State University
       Prof. John A. Pople                 Northwestern University
       Dr. Douglas J. Fox                  Gaussian, Inc.

    AGENDA:                

       o Building Gaussian Input Decks
       o Model Chemistries (basis sets, level of theory)    
       o SCF Methods (RHF/UHF/ROHF, GVB, MCSCF)
       o Stability and Convergence of SCF Wavefunctions
       o Geometry Optimization: Techniques for Finding Energy Minima
       o Studying Transition States: Optimization and Reaction Paths
       o Electron Correlation Methods
       o Excited States via CI Singles
       o Interpretation of Results and Molecular Properties
       o Solvent Effects on Molecular Electronic Structure
       o Gaussian Utilities
       o Guidelines for Choosing Algorithms and Estimating Resources
       o Density Functional Methods

    TRAINING MATERIALS
 
       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 at 5:00pm. Workshop participants will be
       provided with a class computer account, of limited allocation, on
       NCSC's CRAY Y-MP for use during the hands-on workshop sessions. 
       Each workshop participant will also be provided a copy of the lecture 
       notes, a copy of the Gaussian 92 User's Guide, and a copy of "Exploring
       Chemistry with Electronic Structure Methods: A Guide to Using Gaussian."

    THE TRAINING FACILITY

       Our training facility has 15 DEC Alpha AXP (OSF/1) workstations 
       equipped with color monitors for state of the art graphics training.
       The number of students must be limited to allow adequate training 
       to all attendees. 

    GAUSSIAN 92/DFT AVAILABILITY
              
       Gaussian software is available on our CRAY Y-MP supercomputor
       to North Carolina academic and licensed commercial users. For account
       information, people from North Carolina academic institutions should
       send electronic mail to <[email-masked]> to request account information;
       interested corporate users should contact our Business Development 
       Office at 919-248-1133.

    REGISTRATION

       Registration is first-come-first-served based upon receipt of payment
       and the completed registration form. Please fill out a separate form for
       each attendee and mail it to   

                  MCNC--Gaussian Workshop
                  North Carolina Supercomputing Center
                  Attn: Course Registrar
                  P.O. Box 12889
                  3021 Cornwallis Road
                  Research Triangle Park, NC 27709-2889

       Cancellations must be made at least 2 weeks prior to course starting 
       date to receive a refund. Hotel selections will be mailed to conference
       participants. Hotel, travel, and meals are at the separate expense of
       participants, except for lunches and refreshments which will be 
       provided. 

    DEADLINES:

       Receipt of Registration Materials:           March 25, 1994
       Receipt of Registration Fee:                 April  8, 1994
       Receipt of Cancellations to receive refund:  April 15, 1994
       Receipt of Notification of Substitution:     April 22, 1994

    REGISTRATION FEE:

       $ 1,400  General Registration
       $ 1,200  Government or Nonprofit Organization
       $ 1,200  MCNC Partner* and For-Profit Company
       $ 1,000  MCNC Partner* and Government/Nonprofit Organization
       $   150  Academic

       * Attendees employed and enrolled by a company having a partnership
         agreement with MCNC. This includes sponsors of the IAC, 
         Supercomputing Collaborative Research Partnerships, and MCNC
         affiliated companies.  

    REGISTRATION FORM:

    Name: 

    Affiliation: 

    Address: 

    Telephone: 

    Facsimile:

    E-Mail Address: 

    Please indicate your Research Status (check one):

    Faculty _______                    University Research Staff _______
    Postdoctorate ______               University Non-Research Staff ______  
    Graduate Student ______            Government _______    
    Undergraduate Student _______      Industrial  ______ 
    Other ______

    Payment method: -- Check or Money Order ( make payable to MCNC)
                    -- Purchase Order (please attach)

    This notice is sent without warranty  of any kind, expressed or implied
    by Gaussian, Inc. or MCNC.
    Gaussian and Gaussian 92 are trademarks of Gaussian, Inc.

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