Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method Ge, Yingbin Gordon, Mark Gordon, Mark Piecuch, Piotr Wloch, Marta Gour, Jeffrey
dc.contributor.department Chemistry 2018-02-17T08:34:56.000 2020-06-30T01:20:47Z 2020-06-30T01:20:47Z Tue Jan 01 00:00:00 UTC 2008 2008-10-01
dc.description.abstract <p>The recently developed restricted open-shell, size extensive, left eigenstate, completely renormalized (CR), coupled-cluster (CC) singles (S), doubles (D), and noniterative triples (T) approach, termed CR-CC(2,3) and abbreviated in this paper as ROCCL, is compared with the unrestricted CCSD(T) [UCCSD(T)] and multireference second-order perturbation theory (MRMP2) methods to assess the accuracy of the calculated potential energy surfaces (PESs) of eight single bond-breaking reactions of open-shell species that consist of C, H, Si, and Cl; these types of reactions are interesting because they account for part of the gas-phase chemistry in the silicon carbide chemical vapor deposition. The full configuration interaction (FCI) and multireference configuration interaction with Davidson quadruples correction [MRCI(Q)] methods are used as benchmark methods to evaluate the accuracy of the ROCCL, UCCSD(T), and MRMP2 PESs. The ROCCL PESs are found to be in reasonable agreement with the corresponding FCI or MRCI(Q) PESs in the entire region <em>R</em> = 1−3<em>R</em>e for all of the studied bond-breaking reactions. The ROCCL PESs have smaller nonparallelity error (NPE) than the UCCSD(T) ones and are comparable to those obtained with MRMP2. Both the ROCCL and UCCSD(T) PESs have significantly smaller reaction energy errors (REE) than the MRMP2 ones. Finally, an efficient strategy is proposed to estimate the ROCCL/cc-pVTZ PESs using an additivity approximation for basis set effects and correlation corrections.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of Physical Chemistry A</em> 112 (2008): 11873, doi:<a href="" target="_blank">10.1021/jp806029z</a>. Copyright 2008 American Chemical Society.</p>
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dc.identifier archive/
dc.identifier.articleid 1516
dc.identifier.contextkey 7941926
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/517
dc.language.iso en
dc.source.bitstream archive/|||Sat Jan 15 00:45:09 UTC 2022
dc.source.bitstream archive/|||Sat Jan 15 00:45:10 UTC 2022
dc.source.uri 10.1021/jp806029z
dc.subject.disciplines Chemistry
dc.title Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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