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Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations

โœ Scribed by Cui, Ganglong; Yang, Weitao

Book ID
125548032
Publisher
Taylor and Francis Group
Year
2010
Tongue
English
Weight
301 KB
Volume
108
Category
Article
ISSN
0026-8976

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โœ Jason P. Holland; Jennifer C. Green ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 138 KB ๐Ÿ‘ 1 views

## Abstract The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using timeโ€dependent density functional theory (TDโ€DFT) calculations implemented in Gaussian03. In total, 41 exchangeโ€correlation (XC) functionals including firstโ€, secondโ€, and thirdโ€genera