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On the Nature of Electronic Transitions in Radicals: An Extended Single Excitation Configuration Interaction Method

✍ Scribed by Maurice, David; Head-Gordon, Martin


Book ID
121812145
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
290 KB
Volume
100
Category
Article
ISSN
0022-3654

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Electronic Excitations in Pyrrole: A Tes
✍ Chang-Guo Zhan; David A. Dixon πŸ“‚ Article πŸ“… 2002 πŸ› Elsevier Science 🌐 English βš– 168 KB

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