Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals

Keyphrases

• Automated Construction 100%
• Active Space 100%
• Valence 40%
• Multireference 40%
• Projector 20%
• Well-defined 20%
• Active Orbital 20%
• Excitation Energy 20%
• Molecular Orbital 20%
• Electronic Structure Calculations 20%
• Bond Breaking 20%
• Wave Function 20%
• Multi-configuration 20%
• Bond Dissociation 20%
• Dissociation Mechanism 20%
• Linear Transformation 20%
• Transition Metal Complexes 20%
• Breaking Process 20%
• D-orbital 20%
• Single Reference 20%
• Electronic Configuration 20%
• Hartree-Fock 20%
• Homolytic 20%
• Metal Bond 20%
• Kohn-Sham 20%
• Reference Wave 20%
• Reaction Coordinate 20%
• Fenton Reaction 20%
• Space Techniques 20%
• Space Problem 20%
• Coordination Complex 20%
• Typical Application Scenarios 20%
• Transition Metal Chemistry 20%
• Accurate Results 20%
• Automated Techniques 20%

Chemistry

• Electronic State 100%
• Molecular Orbital 100%
• Coordination Compound 100%
• Fenton Reaction 100%
• Transition Metal 100%
• electronics 100%
• Wave Function 100%
• Coordination Compound 100%

Physics

• Transition Metal 100%
• Energy Levels 100%
• Wave Function 50%