Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Keyphrases

• Machine Learning 100%
• Chemical Bond 100%
• Multireference 100%
• Active Space 100%
• Bond Dissociation 100%
• Active Space Selection 100%
• Black Box 40%
• Kohn-Sham Density Functional Theory 40%
• Learning Protocols 40%
• Complete Active Space Self-consistent Field 40%
• Electronic Structure 20%
• Density Functional 20%
• Success Rate 20%
• Automated Selection 20%
• Full Configuration Interaction 20%
• Single Reference 20%
• Diatomic Molecules 20%
• Performance Prediction 20%
• Configuration Interaction Calculations 20%
• Electronic Configuration 20%
• Active-space Methods 20%
• Active Electron 20%
• Computational Quantum Chemistry 20%
• Electronic Chemicals 20%
• Significant Experiences 20%
• Active Orbital 20%
• Electron Orbital 20%
• AutoML 20%
• Self-consistent Field Methods 20%
• Active-active 20%
• Major Challenges 20%
• Correlated Systems 20%
• Multireference Systems 20%
• Multiconfiguration Wave Functions 20%
• Large-scale Calculations 20%
• Space Choice 20%

Chemistry

• Multireference Method 100%
• Chemical Bond 100%
• CASSCF Calculation 50%
• Density Functional Theory 50%
• Electronic State 25%
• Hartree-Fock Calculation 25%
• Configuration Interaction 25%
• Diatomics 25%
• Quantum Chemistry 25%
• electronics 25%
• Wave Function 25%

Physics

• Machine Learning 100%
• Chemical Bond 100%
• Self Consistent Field 50%
• Energy Levels 50%
• Density Functional Theory 50%
• Wave Function 25%
• Configuration Interaction 25%
• Quantum Chemistry 25%
• Diatomic Molecule 25%