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.
A MS-CASPT2 study of the low-lying electronic excited states of CH2BrCl
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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.
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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.