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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
Savarese, Marika, Raucci, Umberto, Fukuda, Ryoichi, Adamo, Carlo, Ehara, Masahiro, Rega, Nadia, Ciofini, IlariaVolume:
38
Language:
english
Journal:
Journal of Computational Chemistry
DOI:
10.1002/jcc.24780
Date:
May, 2017
File:
PDF, 763 KB
english, 2017