Počet záznamů: 1

Calculation of transition matrix elements by nonsingular orbital transformations

  1. 1.
    0326970 - UOCHB-X 2010 RIV US eng J - Článek v odborném periodiku
    Kývala, Mojmír
    Calculation of transition matrix elements by nonsingular orbital transformations.
    International Journal of Quantum Chemistry. Roč. 109, č. 6 (2009), s. 1200-1227 ISSN 0020-7608
    Grant CEP: GA MŠk LC512; GA ČR GA203/05/0936
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: full CI * CASSGF * CASSI * corresponding orbital transformation * localized
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.315, rok: 2009

    A general strategy is described for the evaluation of transition matrix elements between pairs of full class CI wave functions built up from mutually nonorthogonal molecular orbitals. A new method is proposed for the counter-transformation of the linear expansion coefficients of a full CI wave function under a nonsingular transformation of the molecular-orbital basis.
    Trvalý link: http://hdl.handle.net/11104/0173887