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Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

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Escudero,  Daniel
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Escudero, D., & Thiel, W. (2014). Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes. The Journal of Chemical Physics, 140, 194105/1-194105/8. doi:10.1063/1.4875810.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0023-E04B-5
Abstract
We report an assessment of the performance of density functional theory-based multireference configuration interaction (DFT/MRCI) calculations for a set of 3d- and 4d-transition metal (TM) complexes. The DFT/MRCI results are compared to published reference data from reliable high-level multi-configurational ab initio studies. The assessment covers the relative energies of different ground-state minima of the highly correlated CrF6 complex, the singlet and triplet electronically excited states of seven typical TM complexes (MnO4, Cr(CO)6, [Fe(CN)6]4−, four larger Fe and Ru complexes), and the corresponding electronic spectra (vertical excitation energies and oscillator strengths). It includes comparisons with results from different flavors of time-dependent DFT (TD-DFT) calculations using pure, hybrid, and long-range corrected functionals. The DFT/MRCI method is found to be superior to the tested TD-DFT approaches and is thus recommended for exploring the excited-state properties of TM complexes.