Excitation energies and Stokes shifts from a restricted open-shell Kohn-Sham approach
Restricted open-shell Kohn-Sham (ROKS) theory provides a powerful computational tool for calculating singlet excited state energies and dynamics. However, the possibility of multiple solutions to the ROKS equations - with the associated difficulty of automatically selecting the physically meaningful...
| Main Authors: | , , , , |
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| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics,
2013-11-25T21:04:52Z.
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| Subjects: | |
| Online Access: | Get fulltext |