Block-Localized Excitation for Excimer Complex and Diabatic Coupling

Keyphrases

• Diabatic 100%
• Localized Excitations 100%
• Active Space 66%
• Multi-state Density Functional Theory 66%
• Excited States 33%
• Whole Systems 33%
• Dynamic Simulation 33%
• Intermolecular Interactions 33%
• Molecular Complexes 33%
• Wave Function 33%
• Electrostatic Interaction 33%
• Valence Bond 33%
• Naphthalene 33%
• Spin Electronics 33%
• CASPT2 Calculations 33%
• Function Approach 33%
• Localized Orbitals 33%
• Exchange Interaction 33%
• Triplet State 33%
• Singlet State 33%
• Constrained Optimization 33%
• Wavefunction Methods 33%
• Block-localized Wavefunction 33%
• Excitation Energy Transfer 33%
• Fragment-based 33%
• Polarization Interaction 33%
• State Function 33%
• Transfer Integral 33%
• Maximum Overlap 33%
• Optimal Structure 33%
• DMRG-CASPT2 33%
• Projection Scheme 33%
• Excitation Methods 33%
• Number of Electrons 33%

Chemistry

• Excimer 100%
• Excited State 66%
• Density Functional Theory 66%
• Hartree-Fock Calculation 66%
• Wave Function 66%
• Computer Simulation 33%
• Energy Transfer 33%
• Intermolecular Force 33%
• Singlet State 33%
• Triplet State 33%
• Naphthalene 33%