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Identifying time-dependent damping and stiffness functions by a simple and yet accurate method

โœ Scribed by Chein-Shan Liu


Publisher
Elsevier Science
Year
2008
Tongue
English
Weight
456 KB
Volume
318
Category
Article
ISSN
0022-460X

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Electronic Excitations in Pyrrole: A Tes
โœ Chang-Guo Zhan; David A. Dixon ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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