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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

Cai, Zheng-Li; Crossley, Maxwell; Reimers, Jeffrey R; Kobayashi, Rika; Amos, Roger


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 processes. While this is explicitly manifest in Rydberg transitions of atoms and molecules and in molecular charge-transfer spectroscopy, it also becomes critical for systems containing extended conjugation...[Show more]

CollectionsANU Research Publications
Date published: 2006
Type: Journal article
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp063376t


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