Multiconfiguration Pair-Density Functional Theory and Complete Active Space Second Order Perturbation Theory. Bond Dissociation Energies of FeC, NiC, FeS, NiS, FeSe, and NiSe

Chemical Compounds

• Electron Correlation Energy 100%
• Diatomic Molecule 99%
• Perturbation Theory 86%
• Orbital 61%
• Error 55%

Physics & Astronomy

• perturbation theory 62%
• dissociation 60%
• density functional theory 57%
• energy 21%
• diatomic molecules 20%
• costs 14%
• orbitals 13%
• configurations 9%
• performance 8%