Initial Conditions and Transient Potentials for TDDFT Calculations of V⁻ and [V(CO)₆]⁻.

This dataset provides the field-free orbital distributions and laser-induced many-electron potential changes used in our TDDFT study of V⁻ and [V(CO)₆]⁻. Field-Free Orbital Distributions radial.txtRadial spin-orbitals for the ^5D_4 state of V⁻. Column 1: radial distance (a.u.) Column 2: 4sα (a.u.) Column 3: 3dα (a.u.) Column 4: 4sβ (a.u.) 1t1g.txt 3eg_z2.txt 5t1u_sig.txt HOMO_xy.txt 3eg_xy.txt 5t1u_pi.txtQuarter-plane orbital densities for [V(CO)₆]⁻ on the xz-plane. Columns 1–2: (z, x) coordinates (a.u.) Column 3: log₁₀ [orbital density (a.u.)](By axial and inversion symmetry, full-plane densities can be reconstructed.) Transient Many-Electron Potentials deltav_a.txt, deltav_b.txtLaser-induced change in the many-electron potential ∆v(r, t) on half of the xz-plane at two time points within a 20-cycle, sin²-enveloped, 7000 nm, 0.3 TW/cm² pulse. Column 1: z (a.u.) Column 2: x (a.u.) Column 3: ∆v (eV)(Values on the missing half-plane follow by symmetry.)