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

Chan, Garnet Kin-Lic and Kállay, Mihály and Gauss, Jürgen (2004) State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve. Journal of Chemical Physics, 121 (13). pp. 6110-6116. ISSN 0021-9606. https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809677

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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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.1783212DOIArticle
http://aip.scitation.org/doi/abs/10.1063/1.1783212PublisherArticle
ORCID:
AuthorORCID
Chan, Garnet Kin-Lic0000-0001-8009-6038
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.
Funders:
Funding AgencyGrant Number
Christ’s College, CambridgeUNSPECIFIED
Fonds der Chemischen IndustrieUNSPECIFIED
Issue or Number:13
Record Number:CaltechAUTHORS:20161220-101809677
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20161220-101809677
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:72974
Collection:CaltechAUTHORS
Deposited By: Donna Wrublewski
Deposited On:20 Dec 2016 19:07
Last Modified:03 Oct 2019 16:23

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