Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants

Keyphrases

• Localized Orbitals 100%
• Constrained Optimization 100%
• Block-localized Wavefunction 100%
• Generalized Blocks 100%
• Delocalized Molecular Orbitals 40%
• Excited States 20%
• Intermolecular Interactions 20%
• Excitation Energy 20%
• Localized Molecular Orbitals 20%
• Ground State Energy 20%
• Potential Energy Curves 20%
• Dipole 20%
• Ethene 20%
• C-C Bond 20%
• Bond Rotation 20%
• Molecular Orbital 20%
• Polarization Response 20%
• Configuration Interaction Calculations 20%
• Multireference Configuration Interaction 20%
• Water Dimer 20%
• Active Space 20%
• Wavefunction Methods 20%
• Energy Decomposition Analysis 20%
• First Excited State 20%
• Multi-state Density Functional Theory 20%
• Computational Error 20%
• Quadrupole 20%
• Dimer Complexes 20%
• Physical Block 20%
• Orbital Expansion 20%
• Chemical Bonding Interaction 20%
• Excited State Energies 20%
• Orbital Optimization 20%
• Specific Constraints 20%
• Electron Excited States 20%

Chemistry

• Excited State 100%
• Wave Function 100%
• Molecular Orbital 75%
• Ground State 50%
• Ethylene 25%
• Density Functional Theory 25%
• Bond Rotation 25%
• Multireference Configuration Interaction 25%
• Potential Energy 25%
• Quadrupole 25%
• dimer 25%
• Intermolecular Force 25%