Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

Keyphrases

• Pair Density Functional Theory 100%
• Multi-configuration 100%
• CASPT2 100%
• Local Exchange 100%
• Spin-state Energetics 100%
• Coupled Cluster 33%
• High-spin States 33%
• Iron Complexes 16%
• Published Results 16%
• Spin State 16%
• Electronic Structure Calculations 16%
• Transition Metal Complexes 16%
• Spin Splitting 16%
• Complete Active Space 16%
• High Spin 16%
• Second-order Perturbation Theory 16%

Chemistry

• Energetics 100%
• Spin State 100%
• Transition Metal 100%
• Density Functional Theory 100%
• Ground State 50%
• Coupled Cluster 50%
• Electronic State 25%
• k·p perturbation theory 25%
• Iron Complex 25%
• Spin Splitting 25%
• Coordination Compound 25%
• Perturbation Theory 25%