Journal article icon

Journal article

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 ...

Expand abstract
Publication status:
Published

Actions


Access Document


Publisher copy:
10.1002/jcc.21385

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
Journal:
Journal of computational chemistry
Volume:
31
Issue:
5
Pages:
1008-1014
Publication date:
2010-04-01
DOI:
EISSN:
1096-987X
ISSN:
0192-8651
Source identifiers:
34897
Language:
English
Keywords:
Pubs id:
pubs:34897
UUID:
uuid:fe06852f-b402-4e45-b223-d3c1281e8693
Local pid:
pubs:34897
Deposit date:
2012-12-19

Terms of use


Views and Downloads






If you are the owner of this record, you can report an update to it here: Report update to this record

TO TOP