This workshop will be highly interactive and hands-on and aimed at those who have not yet tried computational chemsitry on molecules. You don't need to be a chemist! High-school chemistry or biology is enough. Also suitable for those beginngers who are looking for a bit more help.

Do you want to:

-create a reliable 3D visualization of your molecule

-compute and visualise molecular vibrations (IR, Raman)

-compute an NMR spectrum

-understand a bit more about the bonding in your molecule

-just see what computational chemistry can do

-talk over which methods might be best for your project

We will be using the Guassian/GaussView suite of programs for which the University has a site license. We will also talk about where quantum chemical computational chemistry can be useful, and where/waht other computational chemistry methods are possible. Do you already have the basics and want to talk through a project or problems, come along for some expert advice!

Where: KK218 Cyber Common Room

When: Tuesday 6th Dec 2022, 9 am - 2:30 pm

Questions: e-mail patricia.hunt@vuw.ac.nz

Workshop outline

 9:00 am: Introduction

 9:30 am: Hands on using Gaussian

10:30 am: Morning coffee

11:00 am: Hands on using Gaussian, drop in for advice

12:30 pm: Lunch

1:15 pm: More advanced techniques, drop in for advice 

2:30 pm: FInish