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Performance of the Density Functional Theory/Multireference Configuration Interaction Method on Electronic Excitation of Extended π-Systems

✍ Scribed by Marian, Christel M.; Gilka, Natalie


Book ID
120221647
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
376 KB
Volume
4
Category
Article
ISSN
1549-9618

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Electronic Excitations in Pyrrole: A Tes
✍ Chang-Guo Zhan; David A. Dixon 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 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