PROJECTS
Development of a Relativistic Hilbert-Space Multi-Reference Coupled-Cluster Program
PRINCIPAL INVESTIGATOR
 |
PD Dr.
Timo Fleig Heinrich-Heine-Universität Düsseldorf Institut für Theoretische Chemie und Computerchemie Universitätsstr. 1 |
PROJECT RESEARCH ASSISTANT
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Lasse K. Sørensen Heinrich-Heine-Universität Düsseldorf Institut für Theoretische Chemie und Computerchemie Universitätsstr. 1 |
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
Generalized Active Space 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 and the calculation of electronically
excited states by means of linear response theory.
0211/8112552
0211/8113466