Multiconfiguration pair-density functional theory: Barrier heights and main group and transition metal energetics

Keyphrases

• Pair Density Functional Theory 100%
• Multi-configuration 100%
• Barrier Height 100%
• Density Functional 80%
• Wave Function 80%
• Bond Energy 60%
• Symmetry Property 40%
• Proton Affinity 40%
• Kinetic Energy 40%
• Kohn-Sham 40%
• Electron Kinetic Energy 40%
• Slater Determinant 40%
• Dimerization Energy 40%
• Small Molecules 20%
• Chemical Reaction 20%
• Energy Transition 20%
• Self-consistent Field 20%
• Alkyl 20%
• Second-order Perturbation Theory 20%
• Correlation Energy 20%
• Electron Density 20%
• Reaction Energy 20%
• Pair Density 20%
• Bond Dissociation Energy 20%
• Kohn-Sham Density Functional Theory 20%
• Exchange-correlation Functionals 20%
• CASPT2 20%
• SCF Method 20%
• Dynamical Correlation 20%
• Reference Wave 20%
• Transition Metal Complexes 20%
• Coulomb Energy 20%
• Multiconfigurational Wavefunction 20%
• Top Pair 20%
• Kohn-Sham Theory 20%
• Open-shell Systems 20%
• Complete Active Space 20%
• Metal-ligand Bond 20%
• Complex Barriers 20%

Chemistry

• Density Functional Theory 100%
• Energetics 100%
• Main Group of Metals 100%
• Transition Metal 100%
• Wave Function 100%
• Bond Energy 60%
• Proton Affinity 40%
• Kinetic Energy 40%
• Enthalpy of Dimerization 40%
• electronics 40%
• Chemistry 20%
• Hartree-Fock Calculation 20%
• k·p perturbation theory 20%
• Electron Correlation Energy 20%
• Dissociation Energy 20%
• Kohn-Sham Theory 20%
• Coordination Compound 20%
• Perturbation Theory 20%