Dr Amos is now at the ANU Supercomputer Facility

Research Interests

My interests lie in using the methods of computational chemistry to calculate molecular properties, particularly those which can be regarded as the response of the molecule to an external perturbation, such as polarisabilities and magnetisabilites. Related to this are analytic derivative methods, which provide ways of calculating the change in the energy of a molecule as the positions of the atoms are altered. This leads to efficient methods of finding structures , force constants, vibrational frequencies and intensities from first principles. Many of these methods, developed by many people over the last decade, have been incorporated into the computer program CADPAC, which is used widely for theoretical studies of molecular properties.

Recently we have been working on time-dependent Density Functional Theory, with the aim of calculating frequency dependent polarisabilities, Raman intensities, dispersion energies and excitation energies. We have recently completed the first implementation of an analytic derivative program for excited states within the context of DFT. This enables DFT methods, including the most recent functionals, to be used to calculate the geometries  and other properties of electronically excited molecular states, and constitutes a significant extension of the methodology of Density Functional Theory.

Selected Publications

The Calculation of Frequency Dependent Polarisabilities using Density Functional Theory, A G Ioannou, S M Colwell and R D Amos, Chem. Phys. Lett., 278 (1997) 278 postscript

Static and Dynamic Polarisabilities, Cauchy Coefficients and their Anisotropies, C Van Caillie and R D Amos, Chem. Phys. Lett., 291 (1998) 71 postscript

Geometric  Derivatives of Excitation Energies using SCF and DFT, C VanCaillie and R D Amos, Chem. Phys. Lett., 308 (1999) 249  postscript

Does Density Functional Theory Contribute to the Understanding of ExcitedStates of Unsaturated Organic Compounds, D J Tozer, R D Amos, N C Handy,B O Roos and L Serrano-Andres, Molec. Phys. 97  (1999) 859

Towards Coupled-Cluster Accuracy in the Prediction of Nuclear Shielding Constants : A Simple and Efficient DFT Approach, P J Wilson , R D Amos and N C Handy, Chem Phys Lett.,  312 (1999) 475

Density Functional Predictions for Metal and Ligand Nuclear Shielding Constants in Diamagnetic Closed-Shell First-Row Transition Metals Complexes, P J Wilson , R D Amos and N C Handy , Physical Chemistry Chemical Physics, 2 (2000) 187

Geometric Derivatives of Density Functional Theory Excitation Energies using Gradient-Corrected Functionals, C Van Caillie and R D Amos, Chem. Phys. Lett., 317 (2000) 159