Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems

Chemistry

• Chemistry 100%
• Energetics 100%
• Hartree-Fock Calculation 100%
• Ground State 100%
• k·p perturbation theory 100%
• Spin State 100%
• Electron Correlation 100%
• Density Functional Theory Study 100%
• Kohn-Sham Theory 100%
• Iron-Sulfur Cluster 100%
• Perturbation Theory 100%
• Transition Metal 100%
• Wave Function 100%
• Density Functional Theory 100%

Keyphrases

• Pair Density Functional Theory 100%
• Multiconfigurational 100%
• Density Functional Theory 100%
• Active Space 100%
• Restricted Active Space 100%
• Bimetallic Clusters 100%
• Spin Ladder 66%
• Computational Modeling 33%
• Computational Study 33%
• Wave Function 33%
• Second-order Perturbation Theory 33%
• Higher Spin 33%
• Iron-sulfur Cluster 33%
• Electron Correlation 33%
• High-spin States 33%
• Protein Biochemistry 33%
• Multiple Transitions 33%
• Kohn-Sham Theory 33%
• Configuration Representation 33%
• Self-consistent Field Methods 33%