Introduction to Gaussian: Theory and Practice
Gaussian, Inc. is pleased to announce that the workshop “Introduction to Gaussian: Theory and Practice” will be held in Ulm, Germany from October 7th through 11th, 2019 at the Universität Ulm. The workshop is co-hosted by the Universität Ulm and Gaussian, Inc. Researchers at all levels from academic and industrial sectors are welcome.
The workshop will cover the full range of methods available in the Gaussian 16 package with emphasis on new methods and features which make Gaussian 16 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.
Registration Information
Cost: Academic faculty/staff: $500 per person; Students: $300 per person; Commercial/Government: $650 per person.
Registration materials and the registration fee must be received by September 13, 2019. You may register with one of our sales agents using this registration form or directly with Gaussian using this registration form.
The number of participants will be limited. Registration is expected to fill and is on a first-come, first-served basis.
Workshop Details
Instructors: Dr. Fernando Clemente (Gaussian, Inc.), Professor Michael Bearpark (Imperial College London), and Professor Hrant Hratchian (University of California, Merced). 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 be provided a copy of the lecture notes and a copy of Exploring Chemistry with Electronic Structure Methods, 3rd Edition.
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.
Meals: Daily coffee breaks and lunch will be provided. All other meals will be the responsibility of each participant.
For further details and application procedures, contact the Workshop Coordinator at Gaussian, Inc.
Last update: 9 April 2019
