EXIDOS achieves chemical accuracy for multiple excited states in small molecules by variational optimization of low-energy subspaces using non-orthogonal Slater determinants without explicit orthogonality or symmetry constraints.
A systematic approach to vertically excited states of ethylene using configuration interaction and coupled cluster techniques
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physics.chem-ph 3years
2026 3verdicts
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Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.
citing papers explorer
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Variational low-energy subspaces for chemically accurate excited states
EXIDOS achieves chemical accuracy for multiple excited states in small molecules by variational optimization of low-energy subspaces using non-orthogonal Slater determinants without explicit orthogonality or symmetry constraints.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Orbital-optimized DFT with extended Löwdin formalism qualitatively reproduces multireference absorption spectra for single-determinant states but shows discrepancies for multi-configurational ones, with no systematic gain from exact exchange or self-interaction correction.
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations I: Dipole Moments of Rydberg States
Plane-wave OO-DFT reveals that single-augmented atomic basis sets produce inaccurate dipole moments for Rydberg states despite accurate excitation energies, with PBE0 giving the best agreement to higher-level references among tested functionals.