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

Journal of Computational Chemistry

Volumn 31, Issue 5, 2010, Pages 1008-1014

  Holland, Jason P ^a   Green, Jennifer C ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

Copper; Electronic absorption spectroscopy; Exchange correlation; Excited states; Time dependent density functional theory

Indexed keywords

COPPER AND ZINC; COPPER COMPLEXES; DFT CALCULATION; DFT METHOD; ELECTRONIC ABSORPTION SPECTRA; ELECTRONIC ABSORPTION SPECTROSCOPY; ENERGY SCALING; EXCHANGE-CORRELATION FUNCTIONALS; EXCHANGE-CORRELATIONS; FUNCTIONAL PERFORMANCE; FUNCTIONALS; GAUSSIAN03; HALF-BAND; HYBRID DFT METHOD; MATLAB SCRIPTS; META-GENERALIZED GRADIENT APPROXIMATIONS; OVERALL QUALITY; ROOT-MEAN-SQUARED; STATE TRANSITIONS; THIRD GENERATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; ZINC COMPLEX;

ABSORPTION; ABSORPTION SPECTRA; COPPER; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; EXCITED STATES; LIGHT ABSORPTION; METAL COMPLEXES; OPTIMIZATION; ZINC; ZINC COMPOUNDS;

ABSORPTION SPECTROSCOPY;

EID: 77957224422     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21385     Document Type: Article

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