Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published October 1, 2004 | Published
Journal Article Open

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


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.

Additional Information

© 2004 American Institute of Physics. Received 27 May 2004; accepted 24 June 2004. This work was supported by Christ's College, Cambridge, and the Fonds der Chemischen Industrie.

Attached Files

Published - 1_2E1783212.pdf


Files (120.1 kB)
Name Size Download all
120.1 kB Preview Download

Additional details

August 19, 2023
August 19, 2023