Journal
CHEMICAL PHYSICS LETTERS
Volume 501, Issue 4-6, Pages 166-171Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.11.058
Keywords
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Funding
- Air Force Office for Scientific Research (AFOSR)
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [0832587] Funding Source: National Science Foundation
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An alternative route to extend the CCSD(T) approach to multireference problems is presented. The well-known defect of the CCSD(T) model in describing the non-dynamic electron correlation effects is remedied by 'tailoring' the underlying coupled-cluster singles and doubles (CCSD) approach and applying the perturbative triples correction to it. The TCCSD(T) approach suggested in the paper has the same computational demands as the CCSD(T) method, though being mostly free from its drawbacks pertinent to multireference (quasidegenerate) situations. To test the approach we calculate the potential energy surface for the automerization of cyclobutadiene where the transition state exhibits a strong multireference character. (C) 2010 Elsevier B.V. All rights reserved.
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