The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture strong electronic correlation in large active spaces, it is not suitable for computations of dynamical electron correlation. In this work, we present a new approach to the electronic structure problem of strongly correlated molecules, in which DMRG is responsible for a proper description of the strong correlation, whereas dynamical correlation is computed via the recently developed adiabatic connection (AC) technique which requires only up to two-body active space reduced density matrices. We report the encouraging results of this approach on typical candidates for DMRG computations, namely, n-acenes (n = 2 → 7), Fe(II)-porphyrin, and the Fe3S4 cluster.

Faculty of Chemistry University of Warsaw ul L Pasteura 1 02 093 Warsaw Poland

Faculty of Mathematics and Physics Charles University 121 16 Prague Czech Republic

Institute of Physics Lodz University of Technology ul Wolczanska 219 90 924 Lodz Poland

J Heyrovský Institute of Physical Chemistry Academy of Sciences of the Czech Republic v v i Dolejškova 3 18223 Prague 8 Czech Republic

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