Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148168" target="_blank" >RIV/61989592:15310/13:33148168 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/13:00396231

Výsledek na webu

<a href="http://pubs.acs.org/doi/pdf/10.1021/ct4002762" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/ct4002762</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/ct4002762" target="_blank" >10.1021/ct4002762</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction

Popis výsledku v původním jazyce

The CCSD(T) method stands out among various coupled-cluster (CC) approximations as the "golden standard" in computational chemistry and is widely and successfully used in the realm of covalent and noncovalent interactions. The CCSD(T) method provides reliable interaction energies, but their surprising accuracy is believed to arise partially from an error compensation. The convergence of the CC expansion has been investigated up to fully iterative pentuple excitations (CCSDTQP); for the smallest eight electron complexes, the full CI calculations have also been performed. We conclude that the convergence of interaction energy at noncovalent accuracy (0.01 kcal/mol) for the complexes studied is reached already at CCSDTQ or CCSDT(Q) levels. When even higher accuracy (spectroscopic accuracy of 1 cm(-1), or 3 cal/mol) is required, then the noniterative CCSDTQ(P) method could be used.

Název v anglickém jazyce

Convergence of the Interaction Energies in Noncovalent Complexes in the Coupled-Cluster Methods Up to Full Configuration Interaction

Popis výsledku anglicky

The CCSD(T) method stands out among various coupled-cluster (CC) approximations as the "golden standard" in computational chemistry and is widely and successfully used in the realm of covalent and noncovalent interactions. The CCSD(T) method provides reliable interaction energies, but their surprising accuracy is believed to arise partially from an error compensation. The convergence of the CC expansion has been investigated up to fully iterative pentuple excitations (CCSDTQP); for the smallest eight electron complexes, the full CI calculations have also been performed. We conclude that the convergence of interaction energy at noncovalent accuracy (0.01 kcal/mol) for the complexes studied is reached already at CCSDTQ or CCSDT(Q) levels. When even higher accuracy (spectroscopic accuracy of 1 cm(-1), or 3 cal/mol) is required, then the noniterative CCSDTQ(P) method could be used.

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

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

3420-3428

Kód UT WoS článku

000323193500016

EID výsledku v databázi Scopus

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