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Cu(pyz)(NO3)2 is a quasi one-dimensional molecular antiferromagnet thatexhibits three dimensional long-range magnetic order below TN=110 mK due to thepresence of weak inter-chain exchange couplings. Here we compare calculationsof the three largest exchange coupling constants in this system using twotechniques based on plane-wave basis-set density functional theory: (i) a dimerfragment approach and (ii) an approach using periodic boundary conditions. Thecalculated values of the large intrachain coupling constant are found to beconsistent with experiment, showing the expected level of variation betweendifferent techniques and implementations. However, the interchain couplingconstants are found to be smaller than the current limits on the resolution ofthe calculations. This is due to the computational limitations on convergenceof absolute energy differences with respect to basis set, which are larger thanthe inter-chain couplings themselves. Our results imply that errors resultingfrom such limitations are inherent in the evaluation of small exchangeconstants in systems of this sort, and that many previously reported resultsshould therefore be treated with caution.

Exchange constants in molecule-based magnets derived from density functional methods