Electronic Structure and Spectroscopy

This section collects examples centered on energies, spectra, bonding analyses, and small reusable electronic-structure recipes.

• Ethylene ADF Frontier Orbital Comparison
• ADF Optimization and Vibrational Analysis of Formaldehyde
• Screening Molecules for Promising Electronic Excitations
• Reduction and Oxidation Potentials
• Mode Tracking vs. Full Normal Modes with ADF
• Reorganization Energy Recipe
• ADF Fragment Analysis Recipe
• Charge Transfer Integrals with ADF
• BAND Fragment Analysis Recipe
• NBO Analysis with ADF and PLAMS
• H-H Spin-Spin Coupling with ADF
• Franck-Condon Vibronic DOS with ADF
• Tuning the Range Separation Parameter in ADF