Introduction to Gaussian: Theory and Practice

Columbus, Ohio
June 14-18, 2010

Registration Form (right click to download)

Gaussian, Inc., in conjunction with the Ohio Supercomputer Center (OSC) at Ohio State University, is pleased to sponsor “Introduction to Gaussian: Theory and Practice.” Instructors will include Dr. Douglas Fox (Gaussian, Inc.), Dr. Hrant Hratchian (Gaussian, Inc.), Prof. George Petersson (Wesleyan University), and Prof. H. Bernhard Schlegel (Wayne State University). The workshop will take place at the OSC in Columbus, Ohio, the week prior to the International Symposium on Molecular Spectroscopy. 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.

Topical Outline:

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.

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: USD $600.00 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: Information forthcoming.

Registration Deadline: Registration materials and the registration fee must be received by June 4, 2010.

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

 

Last update: 18 September 2012