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

Result code in 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>

Alternative codes found

RIV/61388963:_____/10:00352250

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

JD - Use of computers, robotics and its application

OECD FORD branch

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Project

<a href="/en/project/LC512" target="_blank" >LC512: Center for biomolecules and complex molecular systems</a><br>

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

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

Name of the periodical

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

ISSN

1549-9618

e-ISSN

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Volume of the periodical

6

Issue of the periodical within the volume

8

Country of publishing house

US - UNITED STATES

Number of pages

12

Pages from-to

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UT code for WoS article

000280661600010

EID of the result in the Scopus database

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