The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin–bacteriochlorin complex

The inability of standard density functionals to correctly predict charge-transfer excitation bands is a well-known problem. This shortcoming has been attributed to the incorrect treatment by the functionals of the long-range exchange potential. Accordingly, a number of long-range corrected schemes...

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Bibliographic Details
Published in:Chemical physics letters 2006-03, Vol.420 (1), p.106-109
Main Authors: Kobayashi, Rika, Amos, Roger D.
Format: Article
Language:English
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Summary:The inability of standard density functionals to correctly predict charge-transfer excitation bands is a well-known problem. This shortcoming has been attributed to the incorrect treatment by the functionals of the long-range exchange potential. Accordingly, a number of long-range corrected schemes have been proposed to deal with this situation. We have applied the CAM-B3LYP variant to the zincbacteriochlorin–bacteriochlorin complex, a system which highlights this problem, and have found a significant improvement in the calculation of its excitation bands over other functionals. In particular, the spuriously low charge-transfer states found previously do not appear for CAM-B3LYP.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2005.12.040