Počet záznamů: 1

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

  1. 1.
    SYSNO ASEP0353286
    Druh ASEPJ - Článek v odborném periodiku
    Zařazení RIVJ - Článek v odborném periodiku
    NázevStabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories
    Tvůrce(i)Riley, K. E. (PR) - Pitoňák, Michal (UOCHB-X) - Jurečka, P. (CZ) - Hobza, Pavel (UOCHB-X)
    Celkový počet autorů4
    Rozsah stran5023 - 5063
    Zdroj.dok.Chemical Reviews - ISSN 0009-2665
    Poč.str.41 s.
    Jazyk dok.eng - angličtina
    Země vyd.US - Spojené státy americké
    Klíč. slovanon covalent interactions ; wave function theories ; DFT
    Vědní obor RIVCF - Fyzikální chemie a teoretická chemie
    CEPLC512 GA MŠk - Ministerstvo školství, mládeže a tělovýchovy
    CEZAV0Z40550506 - UOCHB-X (2005-2011)
    UTISI000281840400003
    DOI10.1021/cr1000173
    AnotaceMore 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.
    PracovištěÚstav organické chemie a biochemie
    KontaktJana Procházková, janap@uochb.cas.cz, Tel.: 220 183 418 ; Michaela Záluská, zaluska@uochb.cas.cz, Tel.: 232 002 579
    Rok sběru2011