Molecular Electronic Structure | Periodic Electronic Structure | Classical Simulation | Visualization
Software
This page provides access to information about the various computational chemistry packages installed on the clusters. In addition, there is information on visualization software that can be used to build input for and analyze output from the computational chemistry packages.
If you would like to use a piece of software that is not installed on the facility please get in touch with your RCO to discuss its installation.
Molecular electronic structure
Packages in this category are primarily designed to look at single molecules in the gas phase although some programs include calculations on periodic systems too. Typically they can perform geometry optimisations, compute molecular properties and perform vibrational analysis. These programs also possess the ability to look at multiple electronic states although this usually involves large calculations for anything but the simplest of molecules.
A wide range of calculation methods and basis sets are available from simple HF through to sophisticated coupled-cluster or CI treatments of electron correlation. DFT approaches are also available.
Periodic electronic structure
In contrast to the molecular based packages above, these programs have been designed to investigate condensed phase structures. They are most commonly used for looking at periodic systems such as crystals though they have recently begun to be used for amorphous, condensed phase systems such as liquids. Typical types of calculation include geometry optimizations and calculation of electronic properties such as band gaps. Molecular dynamics calculations that follow the time evolution of the system are also possible.
They all implement some form of DFT with different basis sets.
Classical simulations
These packages use an empirical forcefield to model the interactions within and between atoms and molecules. In this way, electronic structure is included implicitly rather than explicitly. They are used to simulate systems for which electronic structure calculations are impractical, for example, (bio)polymers, complex liquids and long time scale phenomena.
Visualisation
This software is used for visualising the results of calculations and preparing input. The easiest program to use for drawing structures is ChemSketch and for visualizing output it is Argus Lab. If you want to look at vibrational frequencies and spectra then you will have to use Gabedit.