Introduction to Gaussian: Theory and Practice

Tokyo, Japan
February 20-24, 2012

Registration Form (right click to download)

We are very pleased to announce that the workshop “Introduction to Gaussian: Theory and Practice” will be held in Tokyo, Japan from February 20th through 24th, 2012. The workshop is co-hosted by Gaussian, Inc. and the Global Scientific Information and Computing Center (GSIC) Computational Chemistry Colleguim of Tokyo Institute of Technology (TITECH), and is sponsored by Fujitsu Limited. Researchers at all levels from academic and industrial sectors are welcome.

The workshop will cover the full range of methods available in the Gaussian 09 package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of research applications. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers active in the field, and will focus on methods for computing energies, exploring energy landscapes, studying molecular properties, and practical user considerations. An outline of topics is given below.

 

 

 

 

Outline of Workshop Topics:

Compute Energies

  • Independent Particle Models
  • SCF Convergence and Stability
  • Electron Correlation Methods
  • CASSCF
  • Model Chemistry
  • Compound Model Chemistries
  • Using ONIOM
  • Solvation
  • Periodic Boundary Conditions

Explore Energy Landscapes

  • Geometry Optimization I: Minimization
  • Geometry Optimization II: Transition structure optimization
  • Reaction Path Following and Dynamics

Study Molecular Properties

  • Wavefunction and Orbital Analysis
  • Vibrational Spectroscopy
  • NMR and Magnetic Properties
  • Chiro-Optical Spectroscopy
  • Optical and UV Spectra

Practical Considerations

  • Basics of Running Gaussian Calculations
  • Output Files
  • Anatomy of a Gaussian Input File
  • Gaussian Utility Programs
  • Computational Considerations
  • DFT Geometries and Frequencies
  • Summary of Standard Methods

 

There will be hands-on sessions each day. Workshop participants will be provided with the use of a workstation to complete exercises, experiment and/or conduct short research topics. The GaussView 5 user interface will be used to perform visualization of results and to facilitate calculation setup. 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 09 User’s Reference and the Gaussian 09 IOps Reference.

Instructors and Schedule: click here for tentative schedule information. Subject to change without notice.

Poster Session: There will be a poster session for workshop participants. If you would like to present a poster, indicate this on your registration form.

Cost: Academic: USD $450.00 per person; Student: USD $250.00 per person; Commercial: USD $600.00 per person.

Location: A general access map to the Ookayama campus can be found here (Japanese) or here (English). A detailed campus map can be found here (Japanese) or here (English). The workshop will be held on the 3rd floor of South Building 4, shown as #37 on map.

Hotel Accommodations: Many hotels can be found near the Titech Ookayama campus. Hotel accommodations will be the responsibility of each participant.

Meals: Information forthcoming.

Registration Deadline: Registration materials and the registration fee must be received by February 10, 2012.

For further details and application procedures, contact the Workshop Coordinator at Gaussian, Inc.

 

Last update: 9 February 2012