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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 ASEP 0352250 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Comparative 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, ORCIDNumber of authors 4 Source Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 6, č. 8 (2010), s. 2365-2376Number of pages 12 s. Language eng - English Country US - United States Keywords correlation energy ; benchmark data ; method testing Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000280661600010 DOI 10.1021/ct1002253 Annotation In 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2011
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