Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals

Engineering & Materials Science

• Transition metals 100%
• Molecular orbitals 57%
• Excitation energy 57%
• Metal complexes 55%
• Electronic structure 50%
• Wave functions 47%
• Linear transformations 43%
• Metals 21%

Physics & Astronomy

• valence 74%
• orbitals 71%
• transition metals 28%
• linear transformations 23%
• projectors 18%
• molecular orbitals 16%
• emerging 15%
• chemistry 14%
• dissociation 13%
• wave functions 13%
• electronic structure 12%
• configurations 9%
• electronics 8%
• metals 8%
• excitation 8%
• performance 7%
• energy 5%

Chemical Compounds

• Valence 89%
• Orbital 84%
• Fenton Reaction 24%
• Wave Function 23%
• Coordination Compound 20%
• Molecular Orbital 18%
• Electronic State 14%
• Transition Element 14%
• Dissociation 14%
• Chemical Transformation 12%
• Application 12%
• Energy 9%
• Metal 9%