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    Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

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    Type
    Article
    Authors
    Guo, Yang
    Riplinger, Christoph
    Becker, Ute
    Liakos, Dimitrios G.
    Minenkov, Yury cc
    Cavallo, Luigi cc
    Neese, Frank
    KAUST Department
    Chemical Science Program
    KAUST Catalysis Center (KCC)
    Physical Science and Engineering (PSE) Division
    Date
    2018-01-04
    Online Publication Date
    2018-01-04
    Print Publication Date
    2018-01-07
    Permanent link to this record
    http://hdl.handle.net/10754/626850
    
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    Abstract
    In this communication, an improved perturbative triples correction (T) algorithm for domain based local pair-natural orbital singles and doubles coupled cluster (DLPNO-CCSD) theory is reported. In our previous implementation, the semi-canonical approximation was used and linear scaling was achieved for both the DLPNO-CCSD and (T) parts of the calculation. In this work, we refer to this previous method as DLPNO-CCSD(T0) to emphasize the semi-canonical approximation. It is well-established that the DLPNO-CCSD method can predict very accurate absolute and relative energies with respect to the parent canonical CCSD method. However, the (T0) approximation may introduce significant errors in absolute energies as the triples correction grows up in magnitude. In the majority of cases, the relative energies from (T0) are as accurate as the canonical (T) results of themselves. Unfortunately, in rare cases and in particular for small gap systems, the (T0) approximation breaks down and relative energies show large deviations from the parent canonical CCSD(T) results. To address this problem, an iterative (T) algorithm based on the previous DLPNO-CCSD(T0) algorithm has been implemented [abbreviated here as DLPNO-CCSD(T)]. Using triples natural orbitals to represent the virtual spaces for triples amplitudes, storage bottlenecks are avoided. Various carefully designed approximations ease the computational burden such that overall, the increase in the DLPNO-(T) calculation time over DLPNO-(T0) only amounts to a factor of about two (depending on the basis set). Benchmark calculations for the GMTKN30 database show that compared to DLPNO-CCSD(T0), the errors in absolute energies are greatly reduced and relative energies are moderately improved. The particularly problematic case of cumulene chains of increasing lengths is also successfully addressed by DLPNO-CCSD(T).
    Citation
    Guo Y, Riplinger C, Becker U, Liakos DG, Minenkov Y, et al. (2018) Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics 148: 011101. Available: http://dx.doi.org/10.1063/1.5011798.
    Sponsors
    F.N. and Y.G. gratefully acknowledge financial support by the Max Planck Society and the cluster of excellence (RESOLV, University of Bochum, No. EXC 1069). Y.G. is thankful to Peter Pinski for helpful discussion.
    Publisher
    AIP Publishing
    Journal
    The Journal of Chemical Physics
    DOI
    10.1063/1.5011798
    PubMed ID
    29306283
    Additional Links
    http://aip.scitation.org/doi/10.1063/1.5011798
    ae974a485f413a2113503eed53cd6c53
    10.1063/1.5011798
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

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