In spin-frustrated systems, electron spins are subject to conflicting interactions. Under these conditions, the anti-symmetric exchange interaction that introduces spin components orthogonal to the primary spin axis can have a large effect on the electric and magnetic properties of the system. In trinuclear copper complexes, large shifts in the magnetization have been reported with g-tensors close to 1.0. We use the spin-flip method to model the strong correlation effects between spins and to calculate the effect of the anti-symmetric exchange interaction. The spin-flip method starts from a high-spin state and from that obtains balanced optization spaces for the lower spin states that are challenging for other methods. I will present the spin-flip methods ability to calculate the effect of anti-symmetric exchange on the g-tensor, which also gives an indication about the quality of the electronic structure model.

Spin-flip EOM-CCSD investigation of g-tensors in spin-frustrated systems

2019 Fall National Meeting

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