Research report 2023 - Max-Planck-Institut für Kohlenforschung

Electronic structure methods for electronically excited states in transition-metal complexes

Authors
Helmich-Paris, Benjamin
Departments
Molekulare Theorie und Spektroskopie
Summary
In my group we are working on new computational methods to describe electronically excited states in molecules. These should primarily be applied to transition-metal complexes. To describe excitations between organic ligands and metal centers, we use time-dependent perturbation theory approaches for multi-reference methods. We were able to achieve that excitations from degenerate ground states are also possible. Furthermore, we have developed a simple method that improves the accuracy of the calculated excitation energies.

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