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

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. It accompanies the dataset found at the DOI: 10.5281/zenodo.1320320 There are three figures that use the (original) png files included in original-figures.tar.bz2 : figure 1: Potential energy curves of the spin-orbit split X2Π and A2Π states of the XO molecules, obtained with EOM-IP and the 2DCGM Hamiltonian. 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 2DCGM Hamiltonian. 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).We acknowledge support from: the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under contract ``ANR-11-LABX-0005-01'' The French Ministry of Higher Education and Research, Hauts de France council and European Regional Development Fund (ERDF) through the Contrat de Projets Etat-Region (CPER) CLIMIBIO (Changement climatique, dynamique de l'atmosphère, impacts sur la biodiversité et la santé humaine). The CNRS Institute of Physics (INP) via the PICS program (grant 6386), The French national supercomputing facilities (grants DARI x2016081859, A0010801859, A0030801859