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Spin-component csaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions
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SYSNO ASEP 0352290 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Spin-component csaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions Author(s) Pitoňák, Michal (UOCHB-X)
Řezáč, Jan (UOCHB-X) RID, ORCID
Hobza, P. (CZ)Number of authors 3 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 33 (2010), s. 9611-9614Number of pages 4 s. Language eng - English Country GB - United Kingdom Keywords correlation energy ; spin component scaling ; coupled clusters Subject RIV CF - Physical ; Theoretical Chemistry CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000281007200005 DOI 10.1039/c0cp00158a Annotation The same- and opposite-spin scaling parameters for the SCS-CCSD method were reparametrized on the basis of benchmark CCSD(T)/CBS set interaction energies from the S22 set. New parameters were close to the original ones but swap between the different spin components, being 1.11 for the opposite- and 1.28 for the same-spin component. The RMSD, and especially, the largest error for the S22 were significantly reduced in comparison with the original parametrization. These statistical factors were only slightly worse when the S22x5 test set, containing not only the equilibrium but also the non-equilibrium geometries, was used. This new method, named the SCS(MI)-CCSD (‘‘MI’’ stands for ‘‘Molecular Interactions’’) can thus be recommended for highly accurate calculations of interaction energies of various noncovalent interaction types, for which the CCSD(T)/CBS calculations are impractical. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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