Workshop: 10-14 July 2017 in Santiago de Compostela, Spain

Introduction to Gaussian: Theory and Practice

Gaussian, Inc., in collaboration with the Supercomputing Centre of Galicia, CESGA (www.cesga.es) and with Professor Saulo Vázquez (Univ. of Santiago de Compostela), is pleased to announce that the workshop “Introduction to Gaussian: Theory and Practice” will be held in Spain at the University of Santiago de Compostela from July 10-14, 2017. 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.

Workshop Details

Instructors: Dr. Fernando Clemente (Gaussian, Inc.), Prof. Michael Bearpark (NSCCS/Imperial College London), Dr. Alexandra Simperler (Alexandra Simperler Consulting), and Prof. Edward Brothers (Texas A&M University, Qatar). 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. Each workshop participant will be provided a copy of the lecture notes and a copy of Exploring Chemistry with Electronic Structure Methods, 3rd Edition.

Computer Requirements for Participants

  • Participants are asked to attend with any Wi-Fi capable laptop computer with a modern web browser (HTML5 compatible). A minimum screen resolution of 1280×1024 is advisable.
  • Eduroam Wi-Fi roaming service should be installed and ready to be used.
    Any attendee whose home institution does not provide eduroam service must contact the Workshop Coordinator at least two weeks prior to the workshop. CESGA will provide an alternative solution to such workshop attendees.

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.

Cost (USD): Academic: $450 per person; Student/Postdoc: $250 per person; Commercial: $600 per person.

Location & Hotel Recommendations: The workshop will be held at the Facultad de Química. The University recommends the following hotels: Hotel Herradura, Gran Hotel Santiago, or Hotel San Lorenzo. The cost of accommodations will be the responsibility of each participant.

Meals: Daily tea/coffee breaks will be provided. All meals will be the responsibility of each participant.

Registration Deadline: Registration materials and the registration fee must be received by June 16, 2017. Please complete and return the registration form to Gaussian, Inc. or to a Gaussian sales agent.

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

 


Last update: 9 June 2017