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Multireference Approaches for Excited States of Molecules
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SYSNO ASEP 0492894 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Multireference Approaches for Excited States of Molecules Tvůrce(i) Lischka, H. (CN)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Aquino, A. J. A. (CN)
Szalay, P. G. (HU)
Plasser, F. (AT)
Machado, F. B. C. (BR)
Barbatti, M. (FR)Zdroj.dok. Chemical Reviews. - : American Chemical Society - ISSN 0009-2665
Roč. 118, č. 15 (2018), s. 7293-7361Poč.str. 69 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova density functional theory ; self-consistent field ; coupled cluster method Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA16-16959S GA ČR - Grantová agentura ČR Institucionální podpora UOCHB-X - RVO:61388963 UT WOS 000441475900009 EID SCOPUS 85051868334 DOI 10.1021/acs.chemrev.8b00244 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Rok sběru 2019
Počet záznamů: 1