First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening

Computational and Theoretical Chemistry

Volumn 1040-1041, Issue , 2014, Pages 328-337

  Avila Ferrer, Francisco José ^a,b   Cerezo, Javier ^a,c   Soto, Juan ^b   Improta, Roberto ^d   Santoro, Fabrizio ^a  

^a CNR   (Italy)

^b UNIVERSITY OF MÁLAGA   (Spain)

^c UNIVERSITY OF MURCIA   (Spain)

^d CNR   (Italy)

Author keywords

Absorption and emission; CASSCF and CASPT2 calculations; Solvent inhomogeneous broadening; TD DFT; Time independent and time dependent methods; Vibronic spectra

Indexed keywords

EID: 84903901064     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.03.003     Document Type: Article

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