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

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 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.

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Language(s): eng - English
 Dates: 2014-03-102014-04-292014-05-202014
 Publication Status: Published in print
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.4875810
 Degree: -

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: 8 Volume / Issue: 140 Sequence Number: - Start / End Page: 194105/1 - 194105/8 Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226