Research outputs

We have developed a new method for calculating intermolecular interactions. It is fast, linear scaling (in time and storage) and similar accuracy as CCSD.

We developed a simple statistical model for predicting equilibrium interaction energies of halogen bonds. Remarkably, the model requires only one fitted parameter per molecule, yet outperforms some of the best DFT functionals.

We have published correlation consistent basis sets for the heavy group 1 (K–Fr) and 2 (Ca–Ra) elements. Sets for both valence and outer-core correlation are presented.

New, efficient schemes for the prescreening and evaluation of effective core potentials. Large speedups can be achieved realtive to quadrature-based methods.

This collaboration used a combination of velocity-map imaging and MRCI-F12 calculations to investigate the near-UV photodissociation of diiodomethane, which is found in the marine boundary layer.

Halogen bonds are less affected by secondary interactions than hydrogen bonds, F12 calculations and SAPT are used to provide insights into this behaviour.