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Issue 39, 2013
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Why spin contamination is a major problem in the calculation of spin–spin coupling in triplet biradicals

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Abstract

In organic triplet biradicals, zero field splitting is dominated by the spin–dipolar interaction. While it has been observed before that spin-unrestricted density functional calculations give huge errors for systems with small D values, a consistent explanation was still missing. Using model systems, this work demonstrates how spin contamination creates unphysical one-center terms in the two-particle density matrix that spoil the calculated results.

Graphical abstract: Why spin contamination is a major problem in the calculation of spin–spin coupling in triplet biradicals

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Publication details

The article was received on 20 Jun 2013, accepted on 15 Jul 2013 and first published on 22 Jul 2013


Article type: Communication
DOI: 10.1039/C3CP52568F
Phys. Chem. Chem. Phys., 2013,15, 16426-16427

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    Why spin contamination is a major problem in the calculation of spin–spin coupling in triplet biradicals

    P. Jost and C. van Wüllen, Phys. Chem. Chem. Phys., 2013, 15, 16426
    DOI: 10.1039/C3CP52568F

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