Half-Projected σ Self-Consistent Field For Electronic Excited States
Fully self-consistent mean-field solutions of electronic excited states have been much less accessible compared to ground state solutions (e.g., Hartree-Fock). The main reason for this is that most excited states are energy saddle points, and hence energy-based optimization methods such as Δ-SCF oft...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Chemical Society (ACS),
2020-10-23T15:50:53Z.
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| Subjects: | |
| Online Access: | Get fulltext |