Basis set and functional effects on excited-state properties: Three bicyclic chromogens as working examples

International Journal of Quantum Chemistry

Volumn 112, Issue 9, 2012, Pages 2135-2141

  Jacquemin, Denis ^a   Adamo, Carlo ^b  

^a UNIVERSITÉ DE NANTES   (France)

^b PSL RESEARCH UNIVERSITY   (France)

Author keywords

exchange correlation functionals; excited states; TD DFT; vibronic effects

Indexed keywords

ATOMIC BASIS SET; BASIS SETS; DIFFUSE FUNCTIONS; EXCHANGE-CORRELATION FUNCTIONALS; EXCITED-STATE PROPERTIES; FREE ENTHALPY; FUNCTIONALS; TD-DFT; TOTAL ENERGY; VERTICAL TRANSITIONS; VIBRATIONAL ENERGIES; VIBRONIC EFFECT;

CHROMOPHORES;

EXCITED STATES;

EID: 84858441194     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23208     Document Type: Article

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