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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F22%3A00565363" target="_blank" >RIV/61389013:_____/22:00565363 - isvavai.cz</a>

Alternative codes found

RIV/68378271:_____/22:00565363

Result on the web

<a href="https://www.mdpi.com/1422-0067/23/24/15773" target="_blank" >https://www.mdpi.com/1422-0067/23/24/15773</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ijms232415773" target="_blank" >10.3390/ijms232415773</a>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

—

Czech description

—

Type

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

CEP classification

—

OECD FORD branch

10404 - Polymer science

Project

<a href="/en/project/GA20-01233S" target="_blank" >GA20-01233S: Rational design of advanced soft functional materials guided by advanced solid-state NMR spectroscopy and high-performance electron microscopy</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

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

Name of the periodical

International Journal of Molecular Sciences

ISSN

1422-0067

e-ISSN

1422-0067

Volume of the periodical

23

Issue of the periodical within the volume

24

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

15773

UT code for WoS article

000902580900001

EID of the result in the Scopus database

2-s2.0-85144848527