I will present a state interaction spin-orbit coupling method using density matrix renormalization group wavefunctions. This is used for the calculation of g-tensors, the primary parameter characterizing the complex open-shell electronic structure of metalloenzyme active sites. The proposed method's performance on the example of transition metal complexes, mimicking active centers of metalloenzymes, will be discussed.

Calculating electronic g-tensors with density matrix renormalization group wavefunctions

254th National Meeting (2017)

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