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

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.

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 Urheber:
Escudero, Daniel1, Autor           
Thiel, Walter1, Autor           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Zusammenfassung: 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.

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Sprache(n): eng - English
 Datum: 2014-03-102014-04-292014-05-202014
 Publikationsstatus: Erschienen
 Seiten: 8
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.4875810
 Art des Abschluß: -

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Titel: The Journal of Chemical Physics
  Andere : J. Chem. Phys.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Woodbury, N.Y. : American Institute of Physics
Seiten: 8 Band / Heft: 140 Artikelnummer: - Start- / Endseite: 194105/1 - 194105/8 Identifikator: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226