PROJECTS

Development of a Relativistic Hilbert-Space Multi-Reference Coupled-Cluster Program

PRINCIPAL INVESTIGATOR

Dr. Timo Fleig Heinrich-Heine-Universität Düsseldorf Theoretische Chemie Universitätsstraße 1 D-40225 Düsseldorf (+49) 211 81-12552 (+49) 211 81-14015 timo@theochem.uni-duesseldorf.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

The development of a program for the precise and efficient assessment of the electronic structure of molecules containing heavy atoms is proposed. The method of choice is an extension of the coupled-cluster approach to such molecules with complicated shell structures leading to electronic states which can not be described by a single reference determinant, e.g. a Hartree-Fock determinant. This situation is typical in the transition metal and f-element compounds, and in addition, a large number of electrons has to be correlated. The implementation shall remain general with respect to the approach to including relativistic effects. The program also lays the basis for computing e.g. electric and magnetic properties of these systems at the proposed level of theory.