Automated identification of relevant frontier orbitals for chemical compounds and processes

Keyphrases

• Chemical Processes 100%
• Automated Identification 100%
• Frontier Molecular Orbitals 100%
• Chemical Compounds 100%
• Orbital Space 66%
• Multiconfigurational Methods 66%
• Static Electron Correlation 66%
• Active Orbital 66%
• Error-prone 33%
• Manual Procedures 33%
• Excited States 33%
• Quantum Chemistry 33%
• Reaction Coordinate 33%
• Active Space 33%
• Automated Selection 33%
• Electronic Structure of Molecules 33%
• Entanglement Entropy 33%
• Entanglement Measure 33%
• Near-degenerate 33%

Chemistry

• Frontier Orbital 100%
• Chemical Agent 100%
• Electron Correlation 66%
• Electronic State 33%
• Excited State 33%