Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene

Chemical Compounds

• Electron Correlation Energy 96%
• Dissociation Enthalpy 95%
• Wave Function 83%
• Perturbation Theory 82%
• Ferrocene 69%
• Dissociation 51%
• Energy 33%
• Reaction Yield 28%
• Time 25%
• Molecule 24%
• Application 22%

Physics & Astronomy

• ferrocenes 100%
• dissociation 58%
• density functional theory 54%
• self consistent fields 43%
• energy 20%
• scaling 19%
• functionals 13%
• enthalpy 12%
• perturbation theory 11%
• wave functions 11%
• costs 10%
• evaluation 8%
• molecules 7%
• electronics 7%