State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve

Abstract

We study the nitrogen binding curve with the density matrix renormalization group (DMRG) and single-reference and multireference coupled cluster (CC) theory. Our DMRG calculations use up to 4000 states and our single-reference CC calculations include up to full connected hextuple excitations. Using the DMRG, we compute an all-electron benchmark nitrogen binding curve, at the polarized, valence double-zeta level (28 basis functions), with an estimated accuracy of 0.03mE_h. We also assess the performance of more approximate DMRG and CC theories across the nitrogen curve. We provide an analysis of the relative strengths and merits of the DMRG and CC theory under different correlation conditions.

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