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: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics,
2012-04-19T15:11:47Z.
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| Subjects: | |
| Online Access: | Get fulltext |