Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory

Keyphrases

• Pair Density Functional Theory 100%
• Multi-configuration 100%
• Functional Hybrid 100%
• Dipole Moment Calculation 100%
• Dipole Moment 87%
• CASPT2 37%
• MRCISD 37%
• Active Space 25%
• Q Methodology 25%
• CASSCF 25%
• First-row Transition Metals 12%
• Strongly Correlated Systems 12%
• Non-equilibrium 12%
• Density Functional 12%
• Electron Density 12%
• Molecular Properties 12%
• Multireference Character 12%
• Single Reference 12%
• Computational Cost 12%
• Analytical Expression 12%
• Electron Correlation 12%
• Debye 12%
• Electric Dipole Moment 12%
• Transition Metal Diatomic 12%
• Molecular Polarity 12%
• Polyatomic Molecules 12%
• Functional Space 12%
• Dipole Moment Curves 12%

Chemistry

• Dipole Moment 100%
• Density Functional Theory 100%
• CASSCF Calculation 20%
• Nonequilibrium 10%
• Electron Correlation 10%
• Electron Density 10%
• Molecular Property 10%
• Transition Metal 10%