Online Workshop

Virtual Winter School on Computational Chemistry

Gaussian, Inc., in collaboration with National Computational Infrastructure (NCI, Australia), is pleased to announce a one-day online workshop “Introduction to Using Gaussian” as part of the Virtual Winter School on Computational Chemistry series.

The workshop is structured to provide an introduction to electronic structure theory with a focus on on selected methods for computing energies, exploring energy landscapes, and studying molecular properties. The workshop also includes a hands-on review for beginning users on the Gaussian 16 and GaussView 6 software packages.

Workshop Details

Instructors: Dr. Fernando Clemente (Gaussian, Inc.), Dr. Rika Kobayashi (NCI), Prof. Berny Schlegel (Wayne State University), Prof. Michael Bearpark (NSCCS/Imperial College London),  and Prof. Edward Brothers (Texas A&M University, Qatar). Instructors subject to change without notice.

Time: 14:00-23:00 CET. 25 February 2022.

Outline of Workshop Topics:

Compute Energies

  • Wavefunction Theory
  • Basis Sets
  • Density Functional Theory
  • Model Chemistry

Explore Energy Landscapes

  • Potential Energy Surfaces
  • Geometry Optimization: Minima and Transition States

Study Molecular Properties

  • Vibrational Spectroscopy and Thermochemistry
  • Excited Electronic States and UV-Visible Spectroscopy

Practical Considerations

  • Designing Computational Experiments
  • Basics of Running Gaussian Calculations

There will be two hands-on lab sessions in which attendees will have the opportunity to work through exercises using Gaussview and Gaussian. It would be best if attendees were able to access Gaussview and Gaussian at their home institution, but for those attendees that cannot access a local license for the programs, access can be arranged through NCI’s Virtual Laboratory. Let us know if you will need access – instructions will be sent before the workshop.

Cost (USD): There is no cost to attend, but registration is limited so as to provide participant access to instructors during the hands-on sessions.

Registration Deadline: Registration materials must be received by 18 February 2022. Registration has been filled.

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


Last update: 25 January 2022