Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac–Coulomb(–Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states: Figures

<p>This entry contains the figures included in the paper titled "Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states", by Avijit Shee, Trond Saue, Lucas Visscher and Andre Severo Pereira Gomes.</p> <p>It accompanies the dataset found at the DOI: 10.5281/zenodo.1320320</p> <p>There are three figures that use the (original) png files included in <a href="https://zenodo.org/api/files/7bda2e2b-ac69-41aa-a21e-821e88bfb973/original-figures.tar.bz2">original-figures.tar.bz2 </a>:</p> <p>figure 1: Potential energy curves of the spin-orbit split X²Π and A²Π states of the XO molecules, obtained with EOM-IP and the ²DCG^M Hamiltonian.</p> <p>figure 2: Internuclear distances (in Angstrom), harmonic vibrational frequencies (in cm⁻¹) and the vertical Ω = 3/2 − 1/2 energy difference (in eV) for the X²Π and A²Π states of the XO molecules, obtained with EOM-IP and the ²DCG^M Hamiltonian.</p> <p>figure 3: SO-ZORA/QZ4P/Hartree-Fock (ADF) spinor magnetization plots (isosurfaces at 0.03 a.u.) and energies (in Eh) for the valence spinors of the XO⁻ species (from left to right: X = Cl, Br, I, At, Ts).