Počet záznamů: 1
Spin-component csaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions
- 1.
SYSNO ASEP 0352290 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Spin-component csaled coupled-clusters singles and doubles optimized towards calculation of noncovalent interactions Tvůrce(i) Pitoňák, Michal (UOCHB-X)
Řezáč, Jan (UOCHB-X) RID, ORCID
Hobza, P. (CZ)Celkový počet autorů 3 Zdroj.dok. Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 33 (2010), s. 9611-9614Poč.str. 4 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova correlation energy ; spin component scaling ; coupled clusters Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000281007200005 DOI 10.1039/c0cp00158a Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2011
Počet záznamů: 1