Benchmark calculations with correlated molecular wave functions. VI. Second row A₂ and first row/second row AB diatomic molecules

Physics & Astronomy

• diatomic molecules 82%
• wave functions 57%
• root-mean-square errors 48%
• configuration interaction 38%
• dissociation 30%
• extrapolation 17%
• perturbation theory 15%
• valence 13%
• ground state 12%
• energy 10%
• excitation 9%
• electrons 7%

Chemical Compounds

• Wave Function 86%
• Multireference Configuration Interaction 72%
• Error 55%
• Dissociation 35%
• Valence 21%
• Excited State 19%
• Ground State 19%
• Electron Particle 13%