Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00446669" target="_blank" >RIV/61388963:_____/15:00446669 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/15:33157058

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.jctc.5b00281" target="_blank" >http://dx.doi.org/10.1021/acs.jctc.5b00281</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jctc.5b00281" target="_blank" >10.1021/acs.jctc.5b00281</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

Popis výsledku v původním jazyce

Many-body noncovalent interactions are increasingly important in large and/or condensed-phase systems, but the current understanding of how well various models predict these interactions is limited. Here, benchmark complete-basis set coupled cluster singles, doubles, and perturbative triples (CCSD(T)) calculations have been performed to generate a new test set for three-body intermolecular interactions. This "3B-69" benchmark set includes three-body interaction energies for 69 total trimer structures, consisting of three structures from each of 23 different molecular crystals. By including structures that exhibit a variety of intermolecular interactions and packing arrangements, this set provides a stringent test for the ability of electronic structuremethods to describe the correct physics involved in the interactions. Both MP2.5 (the average of second- and third-order Moller Plesset perturbation theory) and spin-componentscaled CCSD for noncovalent interactions (SCS-MI-CCSD) perform

Název v anglickém jazyce

Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods

Popis výsledku anglicky

Many-body noncovalent interactions are increasingly important in large and/or condensed-phase systems, but the current understanding of how well various models predict these interactions is limited. Here, benchmark complete-basis set coupled cluster singles, doubles, and perturbative triples (CCSD(T)) calculations have been performed to generate a new test set for three-body intermolecular interactions. This "3B-69" benchmark set includes three-body interaction energies for 69 total trimer structures, consisting of three structures from each of 23 different molecular crystals. By including structures that exhibit a variety of intermolecular interactions and packing arrangements, this set provides a stringent test for the ability of electronic structuremethods to describe the correct physics involved in the interactions. Both MP2.5 (the average of second- and third-order Moller Plesset perturbation theory) and spin-componentscaled CCSD for noncovalent interactions (SCS-MI-CCSD) perform

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Svazek periodika

11

Číslo periodika v rámci svazku

7

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

15

Strana od-do

3065-3079

Kód UT WoS článku

000358104800017

EID výsledku v databázi Scopus

2-s2.0-84938221583