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

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

Physical Chemistry Chemical Physics 15(39): 16426-7

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.

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Accession: 056947315

Download citation: RISBibTeXText

PMID: 23942730

DOI: 10.1039/c3cp52568f

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