Spin–orbit-coupling-guided state selection for complete active space second-order perturbation theory calculations of Eu3+ energy levels: dataset

Input files for OpenMolcas, Python scripts, and README files to perform: CASSCF, XMS-CASPT2, and SO-RASSI calculations followed by a decomposition in terms of spin--free terms; CASSCF, SO-RASSI, reference XMS-CASPT2 calculation and SOCSS-based XMS-CASPT2 (both with SO-RASSI), followed by wave function overlap calculations and computation of RMSDs; CASSCF and XDW-CASPT2 calculations followed by analysis of CASPT2 correlation energy contributions. Data files and Python scripts/Latex code to reproduce several figures about Eu3+ excitation energies and correlation energy.