  We have studied transition metal clusters from a quantum information theory
perspective using the density-matrix renormalization group (DMRG) method. We
demonstrate the competition between entanglement and interaction localization.
We also discuss the application of the configuration interaction based
dynamically extended active space procedure which significantly reduces the
effective system size and accelerates the speed of convergence for complicated
molecular electronic structures to a great extent. Our results indicate the
importance of taking entanglement among molecular orbitals into account in
order to devise an optimal orbital ordering and carry out efficient
calculations on transition metal clusters. We propose a recipe to perform DMRG
calculations in a black-box fashion and we point out the connections of our
work to other tensor network state approaches.
