Department of Chemistry

Professor Handy retired from his Cambridge Professorship on September 30, 2004

Our principal research effort has been in the areas of quantum chemistry, density functional theory (DFT) and theoretical spectroscopy.

Over many years we have contributed to advances in quantum chemistry, in particular with contributions to full configuration interaction, Møller-Plesset theory and gradient theory. For the last ten years we have been promoting DFT as a valuable computational tool for chemistry. In particular we have attempted to understand the reasons for its success, as well as developing new functionals. More recently we have advocated a return to the use of Slater-type basis functions, instead of Gaussian-type basis functions, in computational chemistry. This arises because of the availability of accurate molecular quadrature techniques.

We are also continuing our work using the variational method to obtain rovibrational energy levels and spectra of polyatomic molecules. We now recommend the use of MULTIMODE, which is a normal coordinate program using the Watson Hamiltonian. Recently we have introduced one large amplitude motion using the theory of the Miller-Handy-Adams Reaction Path Hamiltonian.

A conference in honour of Professor Handy is being held in Cambridge, July 24-29, 2004. See http://www.ccqc.uga.edu/Handy/

Selected Publications

Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarisabilities. D. J. Tozer and N. C. Handy. J. Chem. Phys. 109, 10180 (1998).

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

Left-Right Correlation Energy. N. C. Handy and A. J. Cohen, Molec. Phys. 99, 403, (2001).

The Rovibrational Levels of Ammonia. S. M. Colwell, S. Carter and N. C. Handy, Molec. Phys. , 101, 523 (2003).

Density Functional Calculations, using Slater basis sets, with Exact Exchange. M.A. Watson, N. C. Handy and A. J. Cohen, J. Chem. Phys. 119, 6475 (2003).