Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms

The Journal of Chemical Physics
Michael Seth, Tom Ziegler

Abstract

An extension of the transformed reference via an intermediate configuration Kohn-Sham time dependent density functional theory (TRICKS-TDDFT) method for calculating the transition energies of molecules with spatially degenerate ground states is proposed that enables oscillator strengths to also be evaluated. The oscillator strengths are calculated starting from a description of the degenerate ground state and the excited states of interest in terms of linear combinations of Slater determinants based upon the F-vectors obtained in the TRICKS-TDDFT calculation. This approach for calculating oscillator strengths can also be applied to several other properties that involve excited states. An example of such a property, the C term of magnetic circular dichroism (MCD), is presented. The new method is illustrated through example calculations of the absorbance and MCD spectra of several octahedral and C(4v) d(5) transition metal complexes. The calculated transition energies and oscillator strengths are somewhat too low and too high, respectively, but these errors are within the range that would normally be expected for TDDFT calculations of this type. The calculations help to resolve some previously unexplained problems with the MCD sp...Continue Reading

References

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Jul 13, 2006·The Journal of Physical Chemistry. a·Johannes NeugebauerMarcel Nooijen

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Citations

Feb 25, 2009·Photosynthesis Research·Maylis OrioFrank Neese
Jun 2, 2012·Inorganic Chemistry·Pavlo V SolntsevVictor N Nemykin
Aug 12, 2009·Journal of the American Chemical Society·Kasper P JensenEdward I Solomon
Jul 23, 2009·Dalton Transactions : an International Journal of Inorganic Chemistry·Mahesh SundararajanFrank Neese
Jan 25, 2013·Physical Chemistry Chemical Physics : PCCP·Yuanyuan LiaoRobert B Pansu
Mar 26, 2008·The Journal of Chemical Physics·Dmitry Ganyushin, Frank Neese
Jul 20, 2011·The Journal of Chemical Physics·Thomas KjærgaardAndreas J Thorvaldsen
Feb 10, 2011·The Journal of Chemical Physics·Tim KowalczykTroy Van Voorhis
Aug 29, 2009·Chemistry : a European Journal·Daiki KuzuharaNagao Kobayashi
Mar 26, 2013·Journal of Computational Chemistry·Petr Štěpánek, Petr Bouř
Jun 4, 2010·Inorganic Chemistry·Elizabeth Hernandez-MarinTom Ziegler
Mar 1, 2007·Journal of Chemical Theory and Computation·Michael SethTom Ziegler
May 20, 2020·Journal of Chemical Theory and Computation·Shichao Sun, Xiaosong Li

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