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Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

Result description

In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). We tested the performance of DLPNO-MkCCSD(T) in calculations involving tetramethyleneethane and isomers of naphthynes. These tests show that more than 97% of triples energy was recovered with respect to the canonical MkCCSD(T) method, which together with the DLPNO-MkCCSD part accounts for about 99.70-99.85% of the total correlation energy. The applicability of the method was demonstrated on calculations of singlet-triplet gaps for several large systems: triangulene, dynemicin A, and a beryllium complex.

Keywords

electron correlation methodsquandruply excited clustersconfiguration-interaction

The result's identifiers

Alternative languages

  • Result language

    angličtina

  • Original language name

    Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

  • Original language description

    In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC). We tested the performance of DLPNO-MkCCSD(T) in calculations involving tetramethyleneethane and isomers of naphthynes. These tests show that more than 97% of triples energy was recovered with respect to the canonical MkCCSD(T) method, which together with the DLPNO-MkCCSD part accounts for about 99.70-99.85% of the total correlation energy. The applicability of the method was demonstrated on calculations of singlet-triplet gaps for several large systems: triangulene, dynemicin A, and a beryllium complex.

  • Czech name

  • Czech description

Classification

  • Type

    Jimp - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

Others

  • Publication year

    2019

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Physical Chemistry Chemical Physics

  • ISSN

    1463-9076

  • e-ISSN

  • Volume of the periodical

    21

  • Issue of the periodical within the volume

    9

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    17

  • Pages from-to

    5022-5038

  • UT code for WoS article

    000461722700029

  • EID of the result in the Scopus database

    2-s2.0-85062279565

Basic information

Result type

Jimp - Article in a specialist periodical, which is included in the Web of Science database

Jimp

OECD FORD

Physical chemistry

Year of implementation

2019