Victorian Partnership for Advanced Computing

ab initio chemistry involves calculating molecular properties using quantum chemistry based methods. The term ab initio indicates that the calculation is derived from first principles and does not rely on any empirical data.

A variety of ab initio methods exist and although these calculations are computationally expensive, they allow chemists to make predictions of molecular properties of new and existing compounds.

The ever increasing level of compute power available to researchers makes the application of ab initio methods more practical for larger molecular systems. New hybrid methodologies such as QM/MM (quantum mechanics/molecular mechanics) enable researchers to treat part of a molecular system, such as the active site of an enzyme, with QM for greater detail, while treating the rest of the system with traditional molecular mechanics.

VPAC hosts a range of ab initio chemistry packages free for academic use, which has been optimised to run parallelised on the cluster. Click here for details of the software available on VPAC's clusters.

For further information regarding VPAC's ab initio Computational Chemistry services and software packages, please contact lifesciences@vpac.org or phone +61 3 9925 4645.