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

Kobayashi, Rika; Amos, Roger

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]

dc.contributor.authorKobayashi, Rika
dc.contributor.authorAmos, Roger
dc.date.accessioned2015-12-13T23:00:10Z
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/1885/84006
dc.description.abstractThe 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.
dc.publisherElsevier
dc.sourceChemical Physics Letters
dc.subjectKeywords: Band structure; Charge transfer; Complexation; Electric excitation; Problem solving; Bacteriochlorin complex; Exchange potential; Excitation bands; Transfer states; Bacteria
dc.titleThe application of CAM-B3LYP to the charge-transfer band problem of the zincbacteriochlorin-bacteriochlorin complex
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume420
dc.date.issued2006
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationMigratedxPub12272
local.type.statusPublished Version
local.contributor.affiliationKobayashi, Rika, Administrative Division, ANU
local.contributor.affiliationAmos, Roger, Administrative Division, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue1-3
local.bibliographicCitation.startpage106
local.bibliographicCitation.lastpage109
local.identifier.doi10.1016/j.cplett.2005.12.040
dc.date.updated2015-12-12T07:32:30Z
local.identifier.scopusID2-s2.0-33344455128
CollectionsANU Research Publications

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