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Comparing long-range corrected functionals in the cis-trans isomerisation of the retinal chromophore

Rostov, Ivan; Kobayashi, Rika; Amos, Roger

Description

Earlier results for the 11-cis to all-trans isomerisation of the retinal chromophore after photoexcitation, studied using time-dependent density functional theory with the hybrid CAM-B3LYP functional, are compared with new results using other long-range corrected DFT functionals. The TDDFT S0 and S1 minimum energy paths have been compared with the approximate coupled-cluster method RI-CC2. All calculations were consistent in producing an additional avoided crossing minimum on the S1 minimum...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
URI: http://hdl.handle.net/1885/70030
Source: Molecular Physics
DOI: 10.1080/00268976.2012.679631

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