CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148173" target="_blank" >RIV/61989592:15310/13:33148173 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/13:00392217

Výsledek na webu

<a href="http://pubs.acs.org/doi/pdf/10.1021/ct3008777" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/ct3008777</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct3008777" target="_blank" >10.1021/ct3008777</a>

Jazyk výsledku

angličtina

Název v původním jazyce

CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods

Popis výsledku v původním jazyce

The CCSD(T) method is often called the "gold standard" of computational chemistry, because it is one of the most accurate methods applicable to reasonably large molecules. It is particularly useful for the description of noncovalent interactions where the inclusion of triple excitations is necessary for achieving a satisfactory accuracy. While it is widely used as a benchmark, the accuracy of CCSD(T) interaction energies has not been reliably quantified yet against more accurate calculations. In this work, we compare the CCSD[T], CCSD(T), and CCSD(TQ) noniterative methods with full CCSDTQ and CCSDT(Q) calculations. We investigate various types of noncovalent complexes [hydrogen-bonded (water dimer, ammonia dimer, water ... ammonia), dispersion-bound (methane dimer, methane ... ammonia), and pi-pi stacked (ethene dimer)] using various coupled-clusters schemes up to CCSDTQ in 6-31G*(0.25), 6-31G**(0.25, 0.15), and aug-cc-pVDZ basis sets. We show that CCSDT(Q) reproduces the CCSDTQ result

Název v anglickém jazyce

CCSD[T] Describes Noncovalent Interactions Better than the CCSD(T), CCSD(TQ), and CCSDT Methods

Popis výsledku anglicky

The CCSD(T) method is often called the "gold standard" of computational chemistry, because it is one of the most accurate methods applicable to reasonably large molecules. It is particularly useful for the description of noncovalent interactions where the inclusion of triple excitations is necessary for achieving a satisfactory accuracy. While it is widely used as a benchmark, the accuracy of CCSD(T) interaction energies has not been reliably quantified yet against more accurate calculations. In this work, we compare the CCSD[T], CCSD(T), and CCSD(TQ) noniterative methods with full CCSDTQ and CCSDT(Q) calculations. We investigate various types of noncovalent complexes [hydrogen-bonded (water dimer, ammonia dimer, water ... ammonia), dispersion-bound (methane dimer, methane ... ammonia), and pi-pi stacked (ethene dimer)] using various coupled-clusters schemes up to CCSDTQ in 6-31G*(0.25), 6-31G**(0.25, 0.15), and aug-cc-pVDZ basis sets. We show that CCSDT(Q) reproduces the CCSDTQ result

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

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

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

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Svazek periodika

9

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

364-369

Kód UT WoS článku

000313378700040

EID výsledku v databázi Scopus

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