- 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 ...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1002/jcc.21385
-
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- 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
- Language:
- English
- Keywords:
- Copyright date:
- 2010
Journal article
Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.
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