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: | , , |
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| Other Authors: | |
| Format: | Article |
| Language: | en_US |
| Published: |
American Institute of Physics (AIP)
2015
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| Online Access: | http://hdl.handle.net/1721.1/96256 https://orcid.org/0000-0001-7111-0176 |