PROJECTS

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

PRINCIPAL INVESTIGATOR

Dr. Timo Fleig 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

This project concerns the development of a program for the precise and efficient determination of the electronic structure of molecules containing heavy atoms. The method of choice is an extension of the state-selective multi-reference coupled-cluster approach to a four-component relativistic formalism. The purpose of this general implementation is to open for the treatment of such molecules with arbitrary open-shell structures leading to electronic states which cannot 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. By generalizing the integral interface, the implementation shall also allow the application in approximate (e.g. 2-component) relativistic schemes. The program also lays the basis for computing e.g. electric and magnetic properties of these systems at the proposed level of theory.