Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group

摘要

We present a state interaction spin-orbit coupling method to calculateelectron paramagnetic resonance (EPR) $g$-tensors from density matrixrenormalization group wavefunctions. We apply the technique to compute$g$-tensors for the \ce{TiF3} and \ce{CuCl4^2-} complexes, as well as a[2Fe-2S] model of the active center of ferredoxins. These calculations raisethe prospects of determining $g$-tensors in multireference calculations with alarge number of open shells.