Počet záznamů: 1  

A cost effective scheme for the highly accurate description of intermolecular binding in large complexes

  1. 1.
    0565363 - ÚMCH 2023 RIV CH eng J - Článek v odborném periodiku
    Czernek, Jiří - Brus, Jiří - Czerneková, Vladimíra
    A cost effective scheme for the highly accurate description of intermolecular binding in large complexes.
    International Journal of Molecular Sciences. Roč. 23, č. 24 (2022), č. článku 15773. E-ISSN 1422-0067
    Grant CEP: GA ČR(CZ) GA20-01233S
    Institucionální podpora: RVO:61389013 ; RVO:68378271
    Klíčová slova: noncovalent interactions * intermolecular binding * CCSD(T)
    Obor OECD: Polymer science; Inorganic and nuclear chemistry (FZU-D)
    Impakt faktor: 5.6, rok: 2022
    Způsob publikování: Open access
    https://www.mdpi.com/1422-0067/23/24/15773

    There has been a growing interest in quantitative predictions of the intermolecular binding energy of large complexes. One of the most important quantum chemical techniques capable of such predictions is the domain-based local pair natural orbital (DLPNO) scheme for the coupled cluster theory with singles, doubles, and iterative triples [CCSD(T)], whose results are extrapolated to the complete basis set (CBS) limit. Here, the DLPNO-based focal-point method is devised with the aim of obtaining CBS-extrapolated values that are very close to their canonical CCSD(T)/CBS counterparts, and thus may serve for routinely checking a performance of less expensive computational methods, for example, those based on the density-functional theory (DFT). The efficacy of this method is demonstrated for several sets of noncovalent complexes with varying amounts of the electrostatics, induction, and dispersion contributions to binding (as revealed by accurate DFT-based symmetry-adapted perturbation theory (SAPT) calculations). It is shown that when applied to dimeric models of poly(3-hydroxybutyrate) chains in its two polymorphic forms, the DLPNO-CCSD(T) and DFT-SAPT computational schemes agree to within about 2 kJ/mol of an absolute value of the interaction energy. These computational schemes thus should be useful for a reliable description of factors leading to the enthalpic stabilization of extended systems.
    Trvalý link: https://hdl.handle.net/11104/0337173

     
     
Počet záznamů: 1  

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