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Non-self-consistent Density-Functional Theory Exchange-Correlation Forces for GGA Functionals

โœ Scribed by Torralba, Antonio S.; Bowler, David R.; Miyazaki, Tsuyoshi; Gillan, Michael J.


Book ID
118130590
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
174 KB
Volume
5
Category
Article
ISSN
1549-9618

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## 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