The application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex
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Description
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...[Show more]
Collections | ANU Research Publications |
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Date published: | 2006 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/84006 |
Source: | Chemical Physics Letters |
DOI: | 10.1016/j.cplett.2005.12.040 |
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01_Kobayashi_The_application_of_CAM-B3LYP_2006.pdf | 107.59 kB | Adobe PDF | Request a copy |
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