Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Keyphrases

• Spin State 100%
• Active Space 100%
• Metal Compounds 100%
• Self-consistent Field Methods 100%
• Multiconfigurational 50%
• Self-consistent Field 50%
• Density Matrix Embedding Theory 50%
• Diiron 25%
• Strongly Correlated Systems 25%
• Strong Correlation 25%
• Accurate Calculation 25%
• Complete Active Space Self-consistent Field (CASSCF) 25%
• Low Computational Complexity 25%
• Transition Metal Complexes 25%
• Field Solver 25%
• Spin State Energetics 25%
• Fragmentation Approach 25%

Chemistry

• Hartree-Fock Calculation 100%
• Spin State 100%
• Density Matrix 66%
• Energetics 33%
• CASSCF Calculation 33%
• Coordination Compound 33%