most citedCalculation of molecular g-tensors by sampling spin orientations of generalised Hartree-Fock states

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cond-mat.str-el2023★ 1 cited

Systematic determination of coupling constants in spin clusters from broken-symmetry mean-field solutions

Shadan Ghassemi Tabrizi

Quantum-chemical calculations aimed at deriving magnetic coupling constants in exchange-coupled spin clusters commonly utilize a broken-symmetry (BS) approach. This involves calcul…