TDDFT Data for Vanadium Monoanion and Its Hexacarbonyl Complex in Intense Laser Fields

The complete dataset contains TDDFT outputs computed with the OEP formalism. Below is a description of each file and its contents: V⁻ (vanadium monoanion) under long‐wavelength pulses: 8000.txt, 10000.txt, 12000.txt Contents (per time step): Spatial integral of the electron density (i.e., total electron population) Spin‐orbital populations (spatial integrals of each spin‐orbital’s density) Time‐dependent (TD) dipole moment TD spin-orbital dipole moments Laser parameters: 8000 nm at 0.08 TW/cm² (8000.txt) 10000 nm at 0.05 TW/cm² (10000.txt) 12000 nm at 0.03 TW/cm² (12000.txt) Each pulse has a sin² envelope over 20 optical cycles Time step ≃ 0.3 a.u. Dipole moments are reported in atomic units Extracted HHG spectra and orbital contributions: V-_HHG_8000nm.txt V-_HHG_10000nm.txt V-_HHG_12000nm.txtThese files give |Fourier[TD dipole]|², which were used to generate the high‐harmonic generation (HHG) spectra and to decompose contributions from spin-orbitals. [V(CO)₆]⁻ (vanadium hexacarbonyl monoanion): VCO6-_7000nm.txt TDDFT outputs (same format as above) under a single 7000 nm, 0.3 TW/cm² laser pulse (sin² envelope, 20 cycles, ∆t ≃ 0.3 a.u.). VCO6-_8000nm.txt TDDFT outputs under an 8000 nm, 0.3 TW/cm² pulse, plus labeled dipole‐moment partitions: “g” → ground → excited + ground → continuum transitions “e+c” → (excited → excited) + (excited → continuum) + (continuum → continuum) transitions All dipole moments remain in atomic units. HHG spectra (Fourier‐transformed TD dipole) for [V(CO)₆]⁻: VCO6-_HHG_7000nm.txt VCO6-_HHG_8000nm.txt Frozen‐Potential TDDFT (to isolate many‐electron effects): VCO6-_7000nm_fzpot.txt, VCO6-_8000nm_fzpot.txt Same laser conditions as above, but the electron–electron potential is held fixed at its field‐free value (∆v = 0). Corresponding HHG spectra and contributions: VCO6-_HHG_7000nm.txt VCO6-_HHG_8000nm.txtThe last column in these files shows how freezing the many‐electron potential (∆v = 0) changes the harmonic cutoff and intensity.