Extensive TD-DFT benchmark: Singlet-excited states of organic molecules

Journal of Chemical Theory and Computation

Volumn 5, Issue 9, 2009, Pages 2420-2435

  Jacquemin, Denis ^a   Wathelet, Valérie ^a   Perpète, Eric A ^a   Adamo, Carlo ^b  

^a UNIVERSITY OF NAMUR   (Belgium)

^b CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70449350937     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct900298e     Document Type: Article

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127. In this reference, 30 states of neutral closed-shell molecules and 13 states for open-shell molecules, have been selected.
128. For the full set, including open-shell structures, the vertical transition energies are larger than their 0-0 counterpart by an average 0.22 eV for BLYP, 0.25 eV for B3LYP, and 0.32 eV for BHHLYP.
129. For VSXC, the same as for BLYP: 0.22 eV; for PBE0 and LC-(PBE that behave similarly: 0.30 eV; for LC-TPSS: 0.36 eV; and for CAM-B3LYP: 0.32 ev. These latéter values have been estimated from the amount of exact exchange at intermediate interelectronic distance. For BLYP, B3LYP, and BHHLYP, we stick to Dierksen and Grimme's differences.