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...
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| Format: | Article |
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American Chemical Society (ACS)
2020
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| Online Access: | https://hdl.handle.net/1721.1/128159 |