On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems via the complete active space method of increments

Fertitta, E. and Paulus, B. and Barcza, Gergely and Legeza, Örs (2015) On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems via the complete active space method of increments. JOURNAL OF CHEMICAL PHYSICS, 143 (11). ISSN 0021-9606

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Abstract

The Method of Increments (MoI) has been employed using a multireference approach to calculate the dissociation curve of beryllium ring-shaped clusters Ben of different sizes. Benchmarks obtained through different single and multireference methods including the ab initio Density Matrix Renormalization Group (DMRG) were used to verify the validity of the MoI truncation which showed a reliable behavior for the whole dissociation curve. Moreover we investigated the size dependence of the correlation energy at different distances in order to extrapolate the values for the periodic chain and to discuss the transition from a metal-like to a insulating-like behavior of the wave function through quantum chemical considerations.

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