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We present a procedure to construct a configuration-interaction expansioncontaining arbitrary excitations from an underlyingfull-configuration-interaction-type wave function defined for a very largeactive space. Our procedure is based on the density-matrix renormalizationgroup (DMRG) algorithm that provides the necessary information in terms of theeigenstates of the reduced density matrices to calculate the coefficient of anybasis state in the many-particle Hilbert space. Since the dimension of theHilbert space scales binomially with the size of the active space, asophisticated Monte Carlo sampling routine is employed. This sampling algorithmcan also construct such configuration-interaction-type wave functions from anyother type of tensor network states. The configuration-interaction informationobtained serves several purposes. It yields a qualitatively correct descriptionof the molecule's electronic structure, it allows us to analyze DMRG wavefunctions converged for the same molecular system but with different parametersets (e.g., different numbers of active-system (block) states), and it can beconsidered a balanced reference for the application of a subsequent standardmulti-reference configuration-interaction method.

Construction of CASCI-type wave functions for very large active spaces