Workshop: 8-12 January 2018 in New Delhi, India

Introduction to Gaussian: Theory and Practice

Gaussian, Inc., in collaboration with SCUBE Scientific Software Solutions, is pleased to announce that the workshop “Introduction to Gaussian: Theory and Practice” will be held in Delhi, India at the Radisson Blu Dwarka, New Delhi from January 8-12, 2018. 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

Registration will be handled locally for this workshop. Registration forms and payment must be sent to:

SCUBE Scientific Software Solutions Pvt Ltd.
Flat 1217, 12th floor, Hemkunt Chambers,
89, Nehru Place,
New Delhi-110019

Telephone: 91-11-4650758 / 91-11-41618829
Fax: 91-11-41618828

Email: office@scubeindia.com

The number of participants will be limited. Registration is expected to fill and is on a first-come, first-served basis.

Registration Deadline: Registration materials and the registration fee must be received by November 30, 2017. Please complete and return the registration form to SCUBE Scientific Software Solutions Pvt Ltd..

Workshop Details

Instructors: Dr. Fernando Clemente (Gaussian, Inc.), Prof. Michael Bearpark (NSCCS/Imperial College London), Dr. Alexandra Simperler (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. 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.

Cost (in rupees): Academic faculty/staff: INR 15,500 per person; Student/Postdoc: INR 13,000 per person; Commercial/Government: INR 21,000 per person.

Accommodations: Participants must arrange for their own hotel accomodation (costs will be the responsibility of each participant).

For further details and application procedures, contact SCUBE Scientific Software Solutions Pvt Ltd. or the Workshop Coordinator at Gaussian, Inc.

 


Last update: 13 July 2017