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...

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Bibliographic Details
Main Authors: Holland, J, Green, J
Format: Journal article
Language:English
Published: 2010