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A cost effective scheme for the highly accurate description of intermolecular binding in large complexes
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SYSNO ASEP 0565363 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název A cost effective scheme for the highly accurate description of intermolecular binding in large complexes Tvůrce(i) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCID
Czerneková, Vladimíra (FZU-D) ORCIDČíslo článku 15773 Zdroj.dok. International Journal of Molecular Sciences. - : MDPI
Roč. 23, č. 24 (2022)Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. CH - Švýcarsko Klíč. slova noncovalent interactions ; intermolecular binding ; CCSD(T) Vědní obor RIV CD - Makromolekulární chemie Obor OECD Polymer science Vědní obor RIV – spolupráce Fyzikální ústav - Anorganická chemie CEP GA20-01233S GA ČR - Grantová agentura ČR Způsob publikování Open access Institucionální podpora UMCH-V - RVO:61389013 ; FZU-D - RVO:68378271 UT WOS 000902580900001 EID SCOPUS 85144848527 DOI 10.3390/ijms232415773 Anotace 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. Pracoviště Ústav makromolekulární chemie Kontakt Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Rok sběru 2023 Elektronická adresa https://www.mdpi.com/1422-0067/23/24/15773
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