Počet záznamů: 1

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

  1. 1.
    0353286 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Riley, K. E. - Pitoňák, Michal - Jurečka, P. - Hobza, Pavel
    Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories.
    Chemical Reviews. Roč. 110, č. 9 (2010), s. 5023-5063 ISSN 0009-2665
    Grant CEP: GA MŠk LC512
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: non covalent interactions * wave function theories * DFT
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 33.033, rok: 2010

    More than 20 years ago, we published in Chemical Reviews a paper entitled Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical Calculations of Interaction Energy: Successes and Failures. The situation in calculations of noncovalent interactions at that time can be best characterized by the question we posed at the very beginning of the review: Can quantum chemistry describe vdW (van der Waals; today we call it noncovalent) interactions as successfully as covalent interactions? Our answer then was unambiguously yes. We had good reason for an optimistic yes since we presented the first coupledcluster calculations including triple excitations for a (at that time) large complex-the water dimer. We stressed the importance of the triple excitations for noncovalent interactions, and in the section called Prospects, we wrote that significant progress is highly desirable with beyond-SCF methods, where new, more accurate and efficient procedures are developed.
    Trvalý link: http://hdl.handle.net/11104/0192574