Implementation of higher-order molecular properties at the multiconfigurational range-separated density-functional theory level

The project aims at implementing a powerful and versatile computational tool for modeling molecular properties, by merging two promising approaches: the first one, developed by the French team, is multiconfigurational range-separated density-functional th eory, which combines the best - with respect to computational cost and accuracy - of both wave function and density-functional theories for the description of electron correlation. The second, developed by the Norwegian team, is a density-matrix-based for mulation of response theory, which enables the computation of high-order molecular properties. Consider the potential of the methodology, emphasis will be put on the training of young researchers in the methodology. From the French partner side, a PhD st udent will be involved in the project. The Norwegian partner is in the process of hiring several new PhD students, and we expect one of these to be involved in this project. This may lead to changes in who will travel to Strasbourg from the Norwegian side , but this will have no budgetary consequences.