Introduction to Gaussian: Theory and Practice
July 23-27, 2012
Registration is closed.
Gaussian, Inc., in conjunction with the Ohio Supercomputer Center (OSC) at Ohio State University and SGI, is pleased to sponsor Introduction
to Gaussian: Theory and Practice. The workshop will take place at the OSC in Columbus, Ohio. Researchers at all levels from academic, government, 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:
- Independent Particle Models
- SCF Convergence and Stability
- Electron Correlation Methods
- Model Chemistry
- Compound Model Chemistries
- Using ONIOM
- 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
- 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 Users Reference and the Gaussian 09 IOps Reference.
Instructors and Schedule: to be announced.
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; Commercial and Government: USD $600.00 per person; Student: USD $250.00 per person.
Hotel Accommodations:A list of hotel accommodations in the vicinity of the workshop location can be found here.
Hotel accommodations will be the responsibility of each participant.
Meals: The workshop banquet on Wednesday evening is sponsored by SGI. All other meals are the responsibility of each participant.
Registration Deadline: Registration materials and the registration fee must be received by July 16,
For further details and application procedures, contact theWorkshop Coordinator at Gaussian, Inc.
Last update: 18 September 2012