Introduction to Gaussian: Theory and Practice

Perth, Australia
December 3 – 7, 2016

Registration form
Registration Deadline: Registration materials and the registration fee must be received by October 28, 2016.

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Gaussian, Inc., in cooperation with the The University of Western Australia, is pleased to announce that the workshop “Introduction to Gaussian: Theory and Practice” will be held at The University of Western Australia in Perth, Australia from December 3 through 7, 2016. Researchers at all levels from academic and industrial sectors are welcome.

The workshop will cover the full range of methods available in the Gaussian 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.

Workshop Details

Instructors: Dr. Jason Sonnenberg (Gaussian, Inc.), Prof. Hrant Hratchian (University of California, Merced), and Dr. Rika Kobayashi (Australia National University), and Dr. Alexandra Simperler (NSCCS/Imperial College London). Instructors subject to change without notice.

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 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, and a copy of the Gaussian User’s Reference and the Gaussian IOps Reference.

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. Feel free to present work-in-progress in order to facilitate conversation with instructors and other attendees.

Cost (USD): Academic: $450 per person; Student/Postdoc: $250 per person; Commercial: $600 per person.

Location: Engineering – Civil and Mechanical (ENCM Building), The University of Western Australia, 35 Stirling Highway, Crawley 6009, Perth, Western Australia, campus map, google map. Free parking is available outside the ENCM Building (between ENCM and the Bayliss buildings); on Fairway and on Myers streets, there are paid parking spots.

Hotel Accommodations: Information on accommodation can be found on the University’s website here. Cost of accommodations will be the responsibility of each participant.

Meals: Coffee and tea breaks. All meals will be the responsibility of each participant.

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

Last updated on: 15 August 2016.