Gaussian Workshop

Gaussian Workshop

This two-day workshop will cover many of the methods available in the Gaussian 16 package which has support for GPUs. There will also be a short introduction to the subject of electronic structure theory and a hands-on where the participants gets to try out Gaussian 16 themselves. During the course, the participants will be able to use Gaussview graphical interface (license of 30 days provided by Gaussian). 

IMG_0728.jpgDownload schedule as PDF here.

Schedule, day 1, Monday 14th May:

08:45-09:00    Check In & Distribution of Workshop Materials
09:00-10:30    Lectures - Chemical Potential Energy Surface Review

  • Designing Computational Experiments
  • Potential Energy Surfaces
  • Optimizing Reactants & Products
  • Optimizing Transition States & Reaction Path Following
  • Vibrational Spectroscopy & Thermochemistry

10:30-10:45    Tea and Coffee Break
10:45-12:00    Laboratory I: Chemical Exploration
12:00-13:00    Lunch
13:00-14:45    Lectures - Model Chemistry Review

  • Basis Sets
  • Density Functional Theory
  • Semi-Empirical & Molecular Mechanics Theories
  • ONIOM Hybrid Methods 

14:45-15:00    Tea and Coffee Break
15:00-17:00    Laboratory II: ONIOM Adventures

Schedule, day 2, Tuesday 15th May:

09:00-10:45    Lectures - Solutions & Spectroscopies

  • Self-Consistent Field Problems & Strategies
  • Solvation Models
  • TD-DFT & UV Spectroscopy

10:45-11:00    Tea and Coffee Break
11:00-12:00    Laboratory III: Solution-phase Chemistry
12:00-13:00    Lunch
13:00-14:45    Laboratory IV: Excited States
14:45-15:00    Tea and Coffee Break
15:00-17:00    Laboratory V: Open-shell & Paramagnetic Systems

 

Participation is free. Lunch and coffee/tea will be provided.

Prerequisites: Linux knowledge

Instructors: Jason Sonnenberg and Michael J. Bearpark (Gaussian)

Time and date: 14-15 May, 2018. 8:45 - 17:00 the first day, 9:00 - 17:00 the second day.

Location: MIT-Huset, room MC313 (lectures) and MA416 (computer lab) (Directions to MIT huset here).

Deadline for registration: 1 May 2018

Please register using this form. All fields marked with * are mandatory.

Updated: 2019-01-17, 15:56