Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions

Veis, L. and Antalík, A. and Brabec, J. and Neese, F. and Legeza, Örs (2016) Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7 (20). pp. 4072-4078. ISSN 1948-7185

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Abstract

In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strongly corre- lated molecular systems. Despite its favourable scaling, it is in practice not suitable for computations of dynamic correlation. We present a novel method for accurate “post-DMRG” treatment of dy- namic correlation based on the tailored coupled cluster (CC) theory in which the DMRG method is responsible for the proper description of non-dynamic correlation, whereas dynamic correlation is incorporated through the framework of the CC theory. We illustrate the potential of this method on prominent multireference systems, in particular N2, Cr2 molecules and also oxo-Mn(Salen) for which we have performed the first “post-DMRG” computations in order to shed light on the energy ordering of the lowest spin states .

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