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Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries
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SYSNO ASEP 0370220 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries Author(s) Řezáč, Jan (UOCHB-X) RID, ORCID
Riley, Kevin Eugene (UOCHB-X)
Hobza, Pavel (UOCHB-X) RID, ORCIDNumber of authors 3 Source Title Journal of Chemical Theory and Computation . - : American Chemical Society - ISSN 1549-9618
Roč. 7, č. 11 (2011), s. 3466-3470Number of pages 5 s. Language eng - English Country US - United States Keywords correlated molecular calculations ; plesset perturbation-theory ; gaussian-basis sets 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 000296597300002 DOI 10.1021/ct200523a Annotation We present two extensions of the recently published S66 data set [Rezac, Riley, Hobza; DOI: 10.1021/ct2002946]. Interaction energies for the equilibriumgeometry complexes have been recalculated using a triple-zeta basis set for the CCSD(T) term in the CCSD(T)/CBS scheme. This allows for the extrapolation of this term to the complete basis set limit, improving accuracy by almost 1 order ofmagnitude compared to the scheme previously used for the S66 set. Now, we estimate the largest error in the set to be about 1%. Validation of several methods against the new data indicates the exceptional robustness and accuracy of the SCS-MICCSD method. The second extension improves the coverage of nonequilibrium geometries. We introduce a new data set, S66a8, that samples intermolecular angular degrees of freedom in the S66 complexes. For each of the 66 complexes, eight displaced geometries have been constructed, systematically sampling possible rotations of the monomers. Interaction energies in this set are calculated at the CCSD(T)/CBS level consistently with the earlier introduced S66x8 data set that samples the intermolecular distance. 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 2012
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