ADF Manual 2024.1¶
ADF (Amsterdam Density Functional) is a DFT engine particularly strong in understanding and predicting structure, reactivity, and spectra of molecules.
Graphical user interface (GUI) tutorials:
Table of Contents:
- General
- Input, execution, and output
- Coordinates, Basis sets, Fragments
- Model Hamiltonians
- Structure and Reactivity
- Gradients, Hessian, Thermodynamics
- Spectroscopic properties
- Vibrational Spectroscopy
- Time-dependent DFT
- Excitation energies: UV/Vis, X-ray, CD, MCD
- Excited state (geometry) optimizations
- Vibrationally resolved electronic spectra
- (Hyper-)Polarizabilities, ORD, magnetizabilities, Verdet constants
- Ligand Field and Density Functional Theory (LFDFT)
- NMR
- ESR/EPR
- Nuclear Quadrupole Interaction (EFG)
- Mössbauer spectroscopy
- GW
- Transport properties
- Analysis
- Accuracy and Efficiency
- Restarts
- Recommendations and Troubleshooting
- Appendices
- Examples
- Required Citations
- Keywords
- KF output files