Theoretical Chemistry

Current activities focus on:

1. the development of computational methodology to calculate new molecular properties, in particular involving geometric or magnetic perturbations. Current focus has been on non-relativistic methods, but extensions to a relativistic framework are planned. Care is taken so that the methodologies developed can be applied to large molecules;
2. the study of medium effects on different molecular properties with an emphasis on nonlinear optical properties. The group is particularly concerned with liquids-but extensions to more complex environments such as interfaces have been initiated-through continuum models and QM/MM methods;
3. the development of new computational methodology for determining wave functions and densities using wavelets;
4. highly accurate studies of molecular properties using high-level coupled-cluster methods;
5. the application and development of computational methods to study catalysis (homogeneous and biological) and ligand-receptor interactions.

In late 2006 the group has been awarded the coordination of the Center for Theoretical and Computational Chemistry (CTCC), a Center of Excellence, where also the inorganic- and materials chemistry group, as well as researchers from the Physics and the Mathematics Departments and the Chemistry Department of the University of Oslo participates. The CTCC has started its activities in July 2007 and it is now fully operational. Master and PhD students are involved in the activities of the centre.