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Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.

Abstract:

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-generalized gradient approximation) DFT methods were compared in their ability to predict the experimental electronic absorption spectra. Both pure and hybrid DFT methods were tested and differences ...

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Publication status:
Published

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Publisher copy:
10.1002/jcc.21385

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
Role:
Author
Journal:
Journal of computational chemistry
Volume:
31
Issue:
5
Pages:
1008-1014
Publication date:
2010-04-05
DOI:
EISSN:
1096-987X
ISSN:
0192-8651
URN:
uuid:fe06852f-b402-4e45-b223-d3c1281e8693
Source identifiers:
34897
Local pid:
pubs:34897

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