MOLPROP project - objectives

The objective with this network is to develop theory, methods and computer software for the description of ``molecular properties" - this means - in addition to the traditional meaning of magnetic and electronic properties - the distribution of nuclei and electron density, and any type of force, reaction or spectrum that can be associated with a molecular system. "Molecular" could here refer to an isolated molecule, a cluster, a polymer, a species which is dissolved in a solvent or adsorbed on a surface.

The network aims at a development of theory and code with the goal of producing a versatile toolbox for applications on linear and non-linear electromagnetic properties of molecules and molecular materials. This toolbox should contain properties referring to electromagnetic interactions up to fourth order for variational and perturbational type wave functions. The inclusion into the toolbox of relativistic methodology, low-scaling ab initio correlating techniques, density functional theory and so-called direct dynamics will be of primary interest.

Theoretical Chemistry, MOLPROP

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