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

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    SYSNO ASEP0352250
    Document TypeJ - Journal Article
    R&D Document TypeJournal Article
    Subsidiary JČlánek ve WOS
    TitleComparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set
    Author(s) Gráfová, L. (CZ)
    Pitoňák, Michal (UOCHB-X)
    Řezáč, Jan (UOCHB-X) RID, ORCID
    Hobza, Pavel (UOCHB-X) RID, ORCID
    Number of authors4
    Source TitleJournal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
    Roč. 6, č. 8 (2010), s. 2365-2376
    Number of pages12 s.
    Languageeng - English
    CountryUS - United States
    Keywordscorrelation energy ; benchmark data ; method testing
    Subject RIVCF - Physical ; Theoretical Chemistry
    R&D ProjectsLC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
    CEZAV0Z40550506 - UOCHB-X (2005-2011)
    UT WOS000280661600010
    DOI10.1021/ct1002253
    AnnotationIn this paper, an extension of the S22 data set of Jurecka et al., 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. In addition to the reference calculations, multiple other methods are tested on this set. The results obtained in this work provide information on whether an accurate and balanced description of the different interaction types and complex geometry distortions can be expected from the tested methods.
    WorkplaceInstitute of Organic Chemistry and Biochemistry
    Contactasep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418
    Year of Publishing2011
Number of the records: 1  

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