Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00460451" target="_blank" >RIV/61388963:_____/16:00460451 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/16:33161500

Výsledek na webu

<a href="http://dx.doi.org/10.1021/acs.chemrev.5b00526" target="_blank" >http://dx.doi.org/10.1021/acs.chemrev.5b00526</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.chemrev.5b00526" target="_blank" >10.1021/acs.chemrev.5b00526</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

Popis výsledku v původním jazyce

Data sets of benchmark interaction energies in noncovalent complexes are an important tool for quantifying the accuracy of computational methods used in this field, as well as for the development of new Computational approaches. This review is intended as a guide to conscious use of these data sets. We discuss their construction and accuracy, list the data sets available in the literature, and demonstrate their application to validation and parametrization of quaritum-mechanical computational methods. In practical model systems, the benchmark interaction energies are usually obtained using composite CCSD(T)/CBS schemes. To use these results as a benchmark, their accuracy should be estimated first. We analyze the errors of this methodology with respect to both the approximations involved and the basis set size. We list the most prominent data Sets covering various aspects of the field, from general ones to sets focusing on specific types of interactions or systems. The benchmark data are then used to validate more efficient computational approaches, including those based on explicitly correlated methods. Special attention is paid to the transition to large systems, where accurate benchmarking is difficult or impossible, and to the importance of nonequilibrium geometries in parametrization of more approximate methods.

Název v anglickém jazyce

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

Popis výsledku anglicky

Data sets of benchmark interaction energies in noncovalent complexes are an important tool for quantifying the accuracy of computational methods used in this field, as well as for the development of new Computational approaches. This review is intended as a guide to conscious use of these data sets. We discuss their construction and accuracy, list the data sets available in the literature, and demonstrate their application to validation and parametrization of quaritum-mechanical computational methods. In practical model systems, the benchmark interaction energies are usually obtained using composite CCSD(T)/CBS schemes. To use these results as a benchmark, their accuracy should be estimated first. We analyze the errors of this methodology with respect to both the approximations involved and the basis set size. We list the most prominent data Sets covering various aspects of the field, from general ones to sets focusing on specific types of interactions or systems. The benchmark data are then used to validate more efficient computational approaches, including those based on explicitly correlated methods. Special attention is paid to the transition to large systems, where accurate benchmarking is difficult or impossible, and to the importance of nonequilibrium geometries in parametrization of more approximate methods.

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

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

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

Chemical Reviews

ISSN

0009-2665

e-ISSN

—

Svazek periodika

116

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

34

Strana od-do

5038-5071

Kód UT WoS článku

000375888300006

EID výsledku v databázi Scopus

2-s2.0-84962478542