For researchers that cannot access their lab or equipment this is an ideal time to learn about and start using computational chemistry
Learning by doingThe following are labs under taken by UGs in the 1st and 2nd year
- Basic-level lab for Beginners
- Mid-level (do after the basic lab)
- these labs include instructions for writing a wiki which need not be carried out, but which are a useful transferable skill!
- register and then post a message to our dedicated Slack channel
- to register contact Julian at
- read the online manual (see links below)
- good supporting texts include
- Exploring Chemistry with Electronic Structure Methods, by JB Foresman and A. Frisch.
- Introduction to Computational Chemistry, by Frank Jensen, John Wiley and Sons
- ask your friends to see if they have solved your problem already
Your own project
- now start to apply what you have learned to your own project!
- first decide exactly what information you want from the calculation
- carefully consider the method and basis-set BEFORE you get started
- confirm with an experienced computational chemist FIRST
- I am available to "check" plans and offer advice to those wanting to initiate a computational study
- contact me at
Using GaussView at home
- Imperial college students: instructions
- Victoria University of Wellington students: instructions coming soon!
MO from SnOTf4