Calculating electronic g-tensors with density matrix renormalization group wavefunctions

Abstract

I will present a state interaction spin- orbit coupling method using d. matrix renormalization group wavefunctions. This is used for the calcn. 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.