Počet záznamů: 1

The calculation of intermolecular interaction energies

  1. 1.
    0360721 - UOCHB-X 2012 RIV GB eng J - Článek v odborném periodiku
    Hobza, Pavel
    The calculation of intermolecular interaction energies.
    Annual Reports on the Progress of Chemistry C: Physical Chemistry. Roč. 107, - (2011), s. 148-168 ISSN 0260-1826
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: interaction energy * benchmark data * CCSD(T)/complete basis set
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

    All life on our earth can be viewed as an application of supramolecular chemistry, with noncovalent interactions playing a central role. The knowledge of total interaction energies as well as their components is topical for understanding the nature of these interactions and, in a broader sense, also for understanding the nature of stabilization of noncovalent systems like biomacromolecules. Accurate data on interaction energies can only be obtained from coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) calculations performed with extended basis sets. The CCSDD(T) calculations thus provide benchmark data which can be used for testing and/or parameterizing other, computationally economical techniques. In the present review the applicability and performance of various recently introduced wavefunction and density functional methods are examined in detail.
    Trvalý link: http://hdl.handle.net/11104/0198206