Automatic Active Space Selection for Calculating Electronic Excitation Energies Based on High-Spin Unrestricted Hartree-Fock Orbitals

Chemical Compounds

• Unrestricted Hartree-Fock Calculation 88%
• Electronic Excitation 71%
• Orbital 49%
• CASSCF Calculation 35%
• Wave Function 30%
• Energy 27%
• Hartree-Fock Calculation 16%
• Excited Electronic State 7%
• Perturbation Theory 7%
• Excited State 5%
• Ground State 5%
• Electron Particle 3%
• Molecule 2%

Engineering & Materials Science

• Excitation energy 100%
• Density functional theory 70%
• Wave functions 65%
• Excited states 19%
• Electronic states 18%
• Ground state 17%
• Electrons 11%
• Molecules 11%
• Set theory 7%

Physics & Astronomy

• self consistent fields 41%
• orbitals 41%
• electronics 30%
• excitation 28%
• wave functions 18%
• density functional theory 18%
• energy 17%
• iteration 11%
• performance 7%
• perturbation theory 4%
• ground state 3%
• molecules 3%
• electrons 2%