Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.
The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time-dependent density functional theory (TD-DFT) calculations implemented in Gaussian03. In total, 41 exchange-correlation (XC) functionals including first-, second-, and third-generation (meta-ge...
| Main Authors: | , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2010
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