DFT service

The primary aim of the service is to encourage research workers to do DFT computations for their research.

The DFT service provides one-off molecular orbital (MO) computations. Molecular structures determined by X-ray crystallography can be used as starting geometries for MO computations. The MO output files can be examined (and MO figures generated) using GaussView.




We have recently obtained an on-site licence to use GaussView for Windows.

It is an easy-to-use software for people interested in doing DFT computations.

The software can be installed on your PC (or Mac).

It is already installed on the ITS PC machines in CM001/CM003/CM131.

To run DFT calculations it is advisable to use the ITS high performance cluster Hamilton where Gaussian 03 is installed.

Use of DFT computations within synthetic and spectroscopic research groups is encouraged.

A .pdf guide to using both GaussView for Windows and Gaussian on Hamilton is found here.


Contact Dr Mark A. Fox for

a) advice and support on how to get the best out of DFT computations.

b) other DFT software if the Gaussian/GaussView combination does not meet your needs.