Computing resources

Beginners

We run a 3rd year lab for training in basic comp chem see the wiki here (scroll down to the 3rd year lab) https://wiki.ch.ic.ac.uk/wiki/index.php?title=Main_Page
This means all the computer room computers have gaussview on them and you can submit to the chemistry queues via the portal here: https://scanweb.cc.imperial.ac.uk/uportal2/
There are instructions on the lab wiki on how to do this: https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:scan
If you want to install Gaussian and Guassview on a college computer please contact Mike Bearpark he looks after the licencing

You will need an hpc account on cx1, contact Simon Burbage, or me and I will put you in contact with him
We have some notes on the group wiki on how to access this and how to set up a pc for access here ttps://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:Hunt_Research_Group
The chemistry department has its own servers these are pqchem, there are some notes on the vaious queues here https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:Hunt_Research_Group/hpc
The above link also has instructions for how to set up gaussian jobs to run on the hpc. If you need help with setting up run-scripts and what to put in the top of gaussian jobs we can help
I also have servers and if I have spare capacity will let you have a go to get on your feet
An excellent reource is the NSCCS: EPSRC UK National Service for Computational Chemistry Software http://www.nsccs.ac.uk/index.php which is run from Imperial, you need to contact Helen and make a small application for time, they also do training