Analytic energy gradients for 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, and to describe electronic excited states, in particular conical intersections. However, the method has been limited to evaluating the...
| Main Authors: | , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics (AIP),
2015-03-30T17:53:18Z.
|
| Subjects: | |
| Online Access: | Get fulltext |