| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383537 | Chemical Physics Letters | 2012 | 6 Pages |
Abstract
⺠Large differences in spectra of dyes differing by conjugation sequence are analyzed. ⺠(TD)DFT errors are more important vs. dyes differing by size of conjugation. ⺠TDDFT errors due to long-range are corrected using a measure of charge-transfer. ⺠Traditional functionals + correction better than range-separated functionals. ⺠HOMO-LUMO gap is a good predictor of relative energies even with long-range effects.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Sergei Manzhos, Hiroshi Segawa, Koichi Yamashita,