SNAP Computational Chemistry Workshop 1

Workshop Outline

We are going to use gaussview and gaussian to carry out a calculation on the NH₃ molecule.

Gaussian is the code that runs a job, GaussView is the graphical interface that you interact with. When you click a button, Gaussview writes information into a file, which is then read and run by Gaussian.

The first thing to do is find the gaussview icon on the computer desktop and to click to start gaussview.

Then follow the instructions for each step below!

• creating a molecule
• what is an optimisation?
• running an optimisation
• looking at the output
• viewing the optimisation process
• vibrational analysis theory
• animating molecular vibrations
• atomic charges
• molecular orbitals

Now it is time try a small molecule of your choice!
NH₃ has been carefully chosen to make the process easy, in reality things can get complicated very quickly. So before you start on your own molecule talk with Tricia or the demonstrator to help you pick something accessible and interesting.

The computers in KK216, KK217, KK218 and in rm LAB109 all have G16 and GaussView installed, you can use them when-ever they are free so you can carry on playing around with computational chemistry outside of this workshop.

Please also give us some feedback! What was great? What could have been done better? Please do help us improve the workshop by filling this short online survey.

We do plan to run a mid-level workshop next year which will be a step up.