Introduction to Gaussian: Theory and Practice

New Delhi, India
January 16 – 20, 2017

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We are very pleased to announce that the workshop “Introduction to Gaussian: Theory and Practice” will be held in New Delhi, India at the Radisson Blu Hotel Dwarka, New Delhi from January 16 through 20, 2017. The workshop is cohosted by SCUBE Scientific Software Solutions 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 package with emphasis on new methods and features which make Gaussian 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 17, 2016.

Workshop Details

Instructors: Dr. Edward Brothers (Texas A&M University at Qatar), Dr. Michael Bearpark (Imperial College, London), Dr. Fernando Clemente (Gaussian, Inc.), and Dr. James Forseman (York College of Pennsylvania). 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 also be provided a copy of the lecture notes, a copy of Exploring Chemistry with Electronic Structure Methods and a copy of the Gaussian User’s Reference and the Gaussian IOps Reference.

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.

Cost (in rupees): Academic faculty/staff: INR 15,500 per person; Students: INR 13,000 per person; Commercial/Government: INR 21,000 per person. The fee includes morning tea, lunch, and afternoon tea for each day of the workshop and all materials.

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

Last updated on: 15 August 2016.