Conical Intersections using Constrained DFT-Configuration Interaction
The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier heights. In this work, it is examined for use in computing electronic excited states, for the challenging case of conical intersections. Conica...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics,
2012-05-22T16:15:52Z.
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| Subjects: | |
| Online Access: | Get fulltext |