Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations using the Extended S22 Data Set

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023502" target="_blank" >RIV/60461373:22340/10:00023502 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388963:_____/10:00352250

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations using the Extended S22 Data Set

Popis výsledku v původním jazyce

In this paper, an extension of the S22 data set, the data set of benchmark CCSD(T)/CBS interaction energies of twenty-two noncovalent complexes in equilibrium geometries, is presented. The S22 data set has been extended by including the stretched (one shortened and three elongated) complex geometries of the S22 data set along the main noncovalent interaction coordinate. The goal of this work is to assess the accuracy of the popular wave function methods and density functional methods for noncovalent complexes based on a statistical evaluation not only in equilibrium, but also in nonequilibrium geometries. The results obtained in this work provide information on whether an accurate and balanced description of the different interaction types and complexgeometry distortions can be expected from the tested methods. This nformation has an important implication in the calculation of large molecular complexes, where the number of distant interacting molecular fragments, often in far from equ

Název v anglickém jazyce

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations using the Extended S22 Data Set

Popis výsledku anglicky

In this paper, an extension of the S22 data set, the data set of benchmark CCSD(T)/CBS interaction energies of twenty-two noncovalent complexes in equilibrium geometries, is presented. The S22 data set has been extended by including the stretched (one shortened and three elongated) complex geometries of the S22 data set along the main noncovalent interaction coordinate. The goal of this work is to assess the accuracy of the popular wave function methods and density functional methods for noncovalent complexes based on a statistical evaluation not only in equilibrium, but also in nonequilibrium geometries. The results obtained in this work provide information on whether an accurate and balanced description of the different interaction types and complexgeometry distortions can be expected from the tested methods. This nformation has an important implication in the calculation of large molecular complexes, where the number of distant interacting molecular fragments, often in far from equ

Druh

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

CEP obor

JD - Využití počítačů, robotika a její aplikace

OECD FORD obor

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Projekt

<a href="/cs/project/LC512" target="_blank" >LC512: Centrum biomolekul a komplexních molekulových systémů</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

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

6

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

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Kód UT WoS článku

000280661600010

EID výsledku v databázi Scopus

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