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  • 1.
    Fahleson, Tobias
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Kauczor, Joanna
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Coriani, Sonia
    University of Trieste, Italy .
    The magnetic circular dichroism spectrum of the C-60 fullerene2013In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 111, no 9-11, p. 1401-1404Article in journal (Refereed)
    Abstract [en]

    The magnetic circular dichroism spectrum of the C-60 fullerene has been determined with the use of Kohn-Sham density functional theory in conjunction with the CAM-B3LYP exchange-correlation functional. The experimental spectrum of Gasyna etal. [Chem. Phys. Lett. 183, 283 (1991)] covering the wavelength region above 200 nm is explained by the signal responses from the three lowest singlet states of T-1u symmetry.

  • 2.
    Holmgaard List, Nanna
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
    Saue, Trond
    University of Toulouse III Paul Sabatier, France.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
    Rotationally averaged linear absorption spectra beyond the electric-dipole approximation2017In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 1-2, p. 63-74Article in journal (Refereed)
    Abstract [en]

    Based on the recently developed implementation of the full semi-classical field-matter interaction operator, we present a numerically accurate yet efficient scheme to perform rotational averaging of linear absorption spectra beyond the electric-dipole approximation. This allows for a gauge-origin independent determination of UV/vis and X-ray absorption spectra for randomly oriented systems such as multilayers, liquids, and gas phase samples. The approach is illustrated by the determination of spectral intensities of electric-dipole allowed pi -amp;gt; pi* transitions and electric-dipole forbidden n -amp;gt;pi* transitions in the UV-vis region of the spectrum as well as electric-dipole forbidden 1s. 3d transitions in the X-ray region of the spectrum. The employed Lebedev quadrature scheme shows very fast convergence with respect to the number of symmetry-independent quadrature points-in all considered cases, the oscillator strengths for the randomly oriented systems are fully converged with use of only seven quadrature points. [GRAPHICS]

  • 3.
    Nörby, Morten
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering. University of Southern Denmark, Denmark.
    Vahtras, Olav
    KTH Royal Institute Technology, Sweden.
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
    Kongsted, Jacob
    University of Southern Denmark, Denmark.
    Assessing frequency-dependent site polarisabilities in linear response polarisable embedding2017In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 1-2, p. 39-47Article in journal (Refereed)
    Abstract [en]

    In this paper, we discuss the impact of using a frequency-dependent embedding potential in quantum chemical embedding calculations of response properties. We show that the introduction of a frequency-dependent embedding potential leads to further model complications upon solving the central equations defining specific molecular properties. On the other hand, we also show from a numerical point of view that the consequences of using such a frequency-dependent embedding potential is almost negligible. Thus, for the kind of systems and processes studied in this paper the general recommendation is to use frequency-independent embedding potentials since this leads to less complicated model issues. However, larger effects are expected if the absorption bands of the environment are closer to that of the region treated using quantum mechanics. [GRAPHICS]

  • 4.
    Oruganti, Baswanth
    et al.
    Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering.
    Fang, Changfeng
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
    Durbeej, Bo
    Linköping University, Department of Physics, Chemistry and Biology, Bioinformatics. Linköping University, Faculty of Science & Engineering.
    Assessment of a composite CC2/DFT procedure for calculating 0-€“0 excitation energies of organic molecules2016In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 114, no 23, p. 3448-3463Article in journal (Refereed)
    Abstract [en]

    The task to assess the performance of quantum chemical methods in describing electronically excited states has in recent years started to shift from calculation of vertical (ΔEve) to calculation of 0-€“0 excitation energies (ΔE00). Here, based on a set of 66 excited states of organic molecules for which high-resolution experimental ΔE00 energies are available and for which the approximate coupled-cluster singles and doubles (CC2) method performs particularly well, we explore the possibility to simplify the calculation of CC2-quality ΔE00 energies using composite procedures that partly replace CC2 with more economical methods. Specifically, we consider procedures that employ CC2 only for the ΔEve part and density functional theory methods for the cumbersome excited-state geometry optimisations and frequency calculations required to obtain ΔE00 energies from ΔEve ones. The results demonstrate that it is indeed possible to both closely (to within 0.06-€“0.08 eV) and consistently approximate ‘true’ CC2 ΔE00 energies in this way, especially when CC2 is combined with hybrid density functionals. Overall, the study highlights the unexploited potential of composite procedures, which hitherto have found widespread use mostly in ground-state chemistry, to also play an important role in facilitating accurate studies of excited states.

  • 5.
    Sulzer, David
    et al.
    University of Strasbourg, France .
    Norman, Patrick
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Saue, Trond
    University of Toulouse 3, France .
    Atomic C-6 dispersion coefficients: a four-component relativistic Kohn-Sham study2012In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 110, no 19-20, p. 2535-2541Article in journal (Refereed)
    Abstract [en]

    We present C-6 homo- and heteroatomic dispersion coefficients for all closed-shell atoms of the periodic table based on dipole-dipole polarizabilities at imaginary frequencies calculated using our recent extension of the complex polarization propagator approach to the four-component relativistic Kohn-Sham approach. Lack of proper reference data bars definite conclusions as to which density functional shows the overall best performance, and we therefore call for state-of-the-art wave function-based correlated calculations of dispersion coefficients. Scalar relativistic effects are significant already for elements as light as zinc, whereas spin-orbit effects must be taken into account only for very heavy elements.

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