Model Hamiltonians¶
- See also:ADF-GUI tutorial: multi-level calculations, spin-orbit couplingQM/MM manual: QM/MM manual
- Electronic Configuration
- Density Functionals (XC)
- LDA
- GGA
- MetaGGA
- Hartree-Fock
- Hybrid
- Meta-Hybrid
- Double-Hybrid
- MP2
- Range separated hybrids
- Notes on Hartree-Fock and (meta-)hybrid functionals
- Notes on MP2 and double-hybrid functionals
- Model Potentials
- Optimized effective potentials
- XCFun
- LibXC
- Dispersion corrections
- Self-Interaction Correction
- Post-SCF energy functionals
- Relativistic effects
- Solvents and other environments
- COSMO: Conductor like Screening Model
- SM12: Solvation Model 12
- QM/MM: Quantum mechanical and Molecular Mechanics model
- Quild
- DIM/QM: Discrete Interaction Model/Quantum Mechanics
- FDE: Frozen Density Embedding
- SCRF: Self-Consistent Reaction Field
- VSCRF: Vertical Excitation Self-Consistent Reaction Field
- 3D-RISM: 3D reference Interaction Site Model
- Electric Field: Homogeneous, Point Charges, Polarizability