Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
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Plane-wave orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.
Rothe's method is extended to TDHF/TDDFT orbital equations, enabling adaptive thawed Gaussian propagation that reproduces grid reference results for 1D strong-field dynamics using tens to about a hundred Gaussians.
A small ExTG-contracted Gaussian basis for ²Li Rydberg states (n≤7, S–G) delivers >10⁻² eV EOM-CCSD accuracy and beats a larger universal Rydberg basis.
Anharmonic vibrational configuration interaction combined with coupled-cluster potential energy surfaces reproduces the main vibrational progressions in K-edge X-ray absorption spectra of small molecules, with accuracy depending on the molecule and coupled-cluster level.
citing papers explorer
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Excited-state Properties Beyond the Excitation Energy from Orbital-Optimized Density Functional Calculations II: Absorption Spectra
Orbital-optimized DFT with plane waves yields useful absorption intensities for single-configuration Rydberg states but fails for multi-configurational states, with median errors of ~29% vs ~189%.
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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 orbital-optimized DFT gives reliable dipole moments for diffuse Rydberg states where atom-centered basis sets fail, and PBE0 is the best functional tested.
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Time-dependent Gaussian basis sets for many-body systems using Rothe's method: A mean-field study
Rothe's method is extended to TDHF/TDDFT orbital equations, enabling adaptive thawed Gaussian propagation that reproduces grid reference results for 1D strong-field dynamics using tens to about a hundred Gaussians.
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Preparing Small Gaussian Basis for Highly Accurate Ab Initio Description of Lithium Rydberg States
A small ExTG-contracted Gaussian basis for ²Li Rydberg states (n≤7, S–G) delivers >10⁻² eV EOM-CCSD accuracy and beats a larger universal Rydberg basis.
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Vibrationally Resolved Coupled Cluster X-Ray Absorption Spectra from Vibrational Configuration Interaction Anharmonic Calculations
Anharmonic vibrational configuration interaction combined with coupled-cluster potential energy surfaces reproduces the main vibrational progressions in K-edge X-ray absorption spectra of small molecules, with accuracy depending on the molecule and coupled-cluster level.