This beginner-level 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 will focus on hands-on experience and a chance to interact with instructors and other participants.
The workshop will not be recorded.
Dr. Fernando Clemente (Gaussian, Inc.)
Dr. Rika Kobayashi (ANU/NCI)
Prof. Berny Schlegel (Wayne State University)
Prof. Michael Bearpark (NSCCS/Imperial College London)
Prof. Edward Brothers (Texas A&M University, Qatar).
14:00-15:00 CET Orientation and Welcome
15:00-15:30 CET Wavefunction theory
15:30-16:00 CET Basis sets
16:00-16:30 CET Potential energy surfaces
16:30-17:00 CET Geometry Optimization: Minima and Transition States
17:00-18:00 CET Lab I
18:00-19:00 CET Refreshment Break
19:00-19:30 CET Density functional theory
19:30-20:00 CET Model Chemistry
20:00-20:30 CET Vibrational Spectroscopy & Thermochemistry
20:30-21:00 CET Excited Electronic States and UV-Visible Spectroscopy
21:00-22:00 CET Lab II
22:00-23:00 CET Q&A
Cost: There is no cost to attend, but registration will be capped to allow sufficient participant access to instructors during the hands-on sessions.
Registration: Register for the workshop before 18 February 2022 through the Gaussian website.