Počet záznamů: 1  

Multireference Approaches for Excited States of Molecules

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    0492894 - ÚOCHB 2019 RIV US eng J - Článek v odborném periodiku
    Lischka, H. - Nachtigallová, Dana - Aquino, A. J. A. - Szalay, P. G. - Plasser, F. - Machado, F. B. C. - Barbatti, M.
    Multireference Approaches for Excited States of Molecules.
    Chemical Reviews. Roč. 118, č. 15 (2018), s. 7293-7361. ISSN 0009-2665. E-ISSN 1520-6890
    Grant CEP: GA ČR(CZ) GA16-16959S
    Institucionální podpora: RVO:61388963
    Klíčová slova: density functional theory * self-consistent field * coupled cluster method
    Obor OECD: Physical chemistry
    Impakt faktor: 54.301, rok: 2018

    Understanding the properties of electronically excited states is a challenging task that becomes increasingly important for numerous applications in chemistry, molecular physics, molecular biology, and materials science. A substantial impact is exerted by the fascinating progress in time-resolved spectroscopy, which leads to a strongly growing demand for theoretical methods to describe the characteristic features of excited states accurately. Whereas for electronic ground state problems of stable molecules the quantum chemical methodology is now so well developed that informed nonexperts can use it efficiently, the situation is entirely different concerning the investigation of excited states. This review is devoted to a specific class of approaches, usually denoted as multireference (MR) methods, the generality of which is needed for solving many spectroscopic or photodynamical problems. However, the understanding and proper application of these MR methods is often found to be difficult due to their complexity and their computational cost. The purpose of this review is to provide an overview of the most important facts about the different theoretical approaches available and to present by means of a collection of characteristic examples useful information, which can guide the reader in performing their own applications.
    Trvalý link: http://hdl.handle.net/11104/0286389

     
     
Počet záznamů: 1  

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