Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization

Keyphrases

• Diabatic States 100%
• Mulliken 100%
• Charge Centre 100%
• Multiple Charging 100%
• Adiabatic States 100%
• Electron Transfer 33%
• Charge Transfer 33%
• Potential Energy Surface 33%
• Two-state 33%
• Spin Density 33%
• Single Electron 33%
• Molecular State 33%
• Localized Spins 33%
• Transfer Problem 33%
• Dexter 33%
• Electron Orbital 33%
• Triplet Energy Transfer 33%
• Electronic Coupling Matrix Element 33%
• Diabatic Potentials 33%

Chemistry

• Charge Transfer State 100%
• Energy Transfer 100%
• Potential Energy Surface 100%
• Electron Transport 100%
• electronics 100%