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]
Collections | ANU Research Publications |
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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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