Počet záznamů: 1

From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations

  1. 1.
    0359229 - UOCHB-X 2012 RIV GB eng J - Článek v odborném periodiku
    Kupka, T. - Stachów, M. - Nieradka, M. - Kaminský, Jakub - Pluta, T. - Sauer, S. P. A.
    From CCSD(T)/aug-cc-pVTZ-J to CCSD(T) complete basis set limit isotropic nuclear magnetic shieldings via affordable DFT/CBS calculations.
    Magnetic Resonance in Chemistry. Roč. 49, č. 5 (2011), s. 231-236 ISSN 0749-1581
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: isotropic nuclear magnetic shielding * CBS * CCSD(T)
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.437, rok: 2011

    As the aug-cc-pVTZ-J basis set is relatively small, CCSD(T)/aug-cc-pVTZ-J calculations allow in combination with affordable DFT/pcS-n complete basis set calculations the prediction of nuclear shieldings at the CCSD(T) level of nearly similar accuracy as those, obtained by fitting results obtained from computationally demanding pcS-n calculations at the CCSD(T) limit.
    Trvalý link: http://hdl.handle.net/11104/0197055