Density Functional Theory for Charge Transfer:  The Nature of the N-Bands of Porphyrins and Chlorophylls Revealed through CAM-B3LYP, CASPT2, and SAC-CI Calculations

While density functional theory (DFT) has been proven to be extremely useful for the prediction of thermodynamic and spectroscopic properties of molecules, to date most functionals used in common implementations of DFT display a systematic failure to predict the properties of charge-transfer process...

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Veröffentlicht in:	The journal of physical chemistry. B 2006-08, Vol.110 (31), p.15624-15632
Hauptverfasser:	Cai, Zheng-Li, Crossley, Maxwell J, Reimers, Jeffrey R, Kobayashi, Rika, Amos, Roger D
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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