Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces An excited state proton transfer reaction as case study

Comparing the performance of TD-DFT and SAC-CI methods in the description of excited states potential energy surfaces : An excited state proton transfer reaction as case study

© 2017 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 38(2017), 14 vom: 30. Mai, Seite 1084-1092
1. Verfasser: Savarese, Marika (VerfasserIn)
Weitere Verfasser: Raucci, Umberto, Fukuda, Ryoichi, Adamo, Carlo, Ehara, Masahiro, Rega, Nadia, Ciofini, Ilaria
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2017
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't TD-DFT excited state polarity excited state proton transfer functional performance
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