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Excitation energies of dissociating H[sub 2]: A problematic case for the adiabatic approximation of time-dependent density functional theory

✍ Scribed by Gritsenko, O. V.; van Gisbergen, S. J. A.; Görling, A.; Baerends, E. J.


Book ID
121799378
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
378 KB
Volume
113
Category
Article
ISSN
0021-9606

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Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spec