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Abstract
The magnetic circular dichroism spectrum of the C60 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 et al. [Chem. Phys. Lett. 183, 283 (Citation1991)] covering the wavelength region above 200 nm is explained by the signal responses from the three lowest singlet states of T 1u symmetry.
Acknowledgements
It is our great pleasure to dedicate this paper to the 60th anniversary of Prof. Trygve Helgaker. His outstanding scientific contributions in general and his long-term commitment to the Dalton project in particular are both of great value to us all. P.N. acknowledges financial support from the Swedish Research Council (Grant No. 621-2010-5014) and a grant for computing time from the National Supercomputer Centre (NSC), Sweden. S.C. acknowledges financial support from the Italian PRIN2009 funding scheme (project: Theoretical and Computational Simulations of Quantum Molecular Processes).