Low-lying absorption and emission spectra of pyrene, 1,6-dithiapyrene, and tetrathiafulvalene: A comparison between ab initio and time-dependent density functional methods

Journal of Chemical Physics

Volumn 131, Issue 22, 2009, Pages

  Kerkines, Ioannis S K ^a   Petsalakis, Ioannis D ^a   Theodorakopoulos, Giannoula ^a   Klopper, Wim ^b  

^a THEORETICAL AND PHYSICAL CHEMISTRY INSTITUTE   (Greece)

^b UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ABSORPTION AND EMISSION SPECTRA; BASIS SETS; COMPARISON WITH EXPERIMENTS; COMPLETE ACTIVE SPACE; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; COMPUTATIONAL COSTS; COMPUTATIONAL EFFORT; COUPLED CLUSTERS; EMISSION WAVELENGTH; FUNCTIONALS; GASPHASE; HYBRID FUNCTIONALS; RELIABLE ESTIMATES; SECOND ORDER PERTURBATION THEORY; SECOND ORDERS; SOLVENT ABSORPTION; TETRATHIAFULVALENES; THEORETICAL VALUES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT DENSITY FUNCTIONAL METHODS; VISIBLE SPECTRAL REGIONS;

DENSITY FUNCTIONAL THEORY; EMISSION SPECTROSCOPY; GAS ABSORPTION; LEAKAGE (FLUID);

PERTURBATION TECHNIQUES;

EID: 72449150591     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3271347     Document Type: Article

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