Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

Keyphrases

• Pair Density Functional Theory 100%
• Multi-configuration 100%
• Chemical Reaction 100%
• Reaction Barrier Heights 100%
• MC-PDFT 100%
• Multireference 40%
• CASPT2 40%
• Set Selection 40%
• Benchmark Dataset 20%
• Density Functional 20%
• Wave Function 20%
• Second-order Perturbation Theory 20%
• Electron Correlation Energy 20%
• Correlation Energy 20%
• Potential Energy Surface 20%
• Pair Density 20%
• Single Reference 20%
• Kohn-Sham Density Functional Theory 20%
• Kinetic Energy Density 20%
• Static Correlation 20%
• Dynamic Correlation 20%
• Active Space 20%
• Low Computational Complexity 20%
• Quantum Mechanical Methods 20%
• Reference Wave 20%
• Active Electron 20%
• System Size 20%
• Computational Scaling 20%
• Active Base 20%
• Top Pair 20%
• Complete Active Space 20%
• Multireference Methods 20%

Chemistry

• Density Functional Theory 100%
• Electron Correlation Energy 66%
• k·p perturbation theory 33%
• Potential Energy Surface 33%
• Quantum Mechanical Method 33%
• Multireference Method 33%
• Perturbation Theory 33%
• Wave Function 33%
• Kinetic Energy 33%