Assessment of the ΔSCF-DFT approach for electronic excitations in organic dyes
This paper assesses the accuracy of the ΔSCF method for computing low-lying HOMO→LUMO transitions in organic dye molecules. For a test set of vertical excitation energies of 16 chromophores, surprisingly similar accuracy is observed for time-dependent density functional theory and for ΔSCF density f...
| Main Authors: | , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Institute of Physics
2012
|
| Online Access: | http://hdl.handle.net/1721.1/70060 https://orcid.org/0000-0001-7111-0176 |