On the convergence of perturbative coupled cluster triples expansions: Error cancellations in the CCSD(T) model and the importance of amplitude relaxation-Reference-Cited by-同舟云学术

On the convergence of perturbative coupled cluster triples expansions: Error cancellations in the CCSD(T) model and the importance of amplitude relaxation

Published:2015-01-07 Issue:1 Volume:142 Page:014102
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Eriksen Janus J.¹^ORCID,Jørgensen Poul¹,Gauss Jürgen²

Affiliation:

1. qLEAP Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, Langelandsgade 140, DK–8000 Aarhus C, Denmark

2. Institut für Physikalische Chemie, Johannes Gutenberg–Universität Mainz, Duesbergweg 10–14, D–55128 Mainz, Germany

Funder

The Danish Council for Independent Research - Natural Sciences

European Research Council (ERC)

Deutsche Forschungsgemeinschaft (DFG)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4904754

Reference31 articles.

1. A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples

2. Molecular Electronic-Structure Theory

3. A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy

4. A fifth-order perturbation comparison of electron correlation theories

5. Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method

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