Examples¶
The $AMSHOME/examples/dftb directory contains many different example files, covering various DFTB options.
Model Hamiltonians¶
- Example: SCC-DFTB aspirin
- Example: Smeared Fermi-Dirac occupations
- Example: Periodic aspirin
- Example: GO aspirin DFTB-SCC
- Example: DFTB3 CH3COO-
- Example: DFTB3 dispersion
- Example: DFTB3 dispersion periodic
- Example: Unpaired electrons cyclobutadiene
- Example: Spin polarized O2
- Example: Orbital dependent spin-polarized CH
- Example: NaCl fractional coordinates
- Example: NaCl slab
- Example: OH- noSCC
- Example: OH- SCC
- Example: Single Point H2 MOF
- Example: Single point COF5
- Example: Single point COF5, 2D
- Example: Single point COF5, 3D
- Example: H+
- Example: geometry optimizations in solution
- Example: Precision: k-space integration
- Example: External potential at nuclei
- Example: Restart DFTB
- Example: System input from file
Geometry Optimization¶
- Example: GO formaldehyde noSCC
- Example: GO formaldehyde SCC
- Example: GO aspirin SCMGO
- Example: GO H3COO- DFTB3
- Example: GO cyclobutadiene spin-polarized
- Example: GO cyclobutadiene unpaired electrons
- Example: GO ethane 0D, 1D, 2D, 3D
- Example: GO poly-ethyleen
- Example: Restarting a geometry optimization
- Example: GO with constraints
- Example: GO with restraints
- Example: GO BakerSet SCMGO
- Example: GO polyethylene SCMGO plams
- Example: geometry optimizations: automations
- Example: Geometry optimization for an excited state
- Example: Geometry optimization following a specific excited state
PESScan, Linear Transit, Transition State, NEB¶
Electronic structure of periodic systems¶
Excited States¶
- Example: Fullerene excitations
- Example: Excitations Ir(ppy)3
- Example: Excitations Davidson algorithm
- Example: Excitations transition charges on the fly
- Example: Excitations exact diagonalization
- Example: Excited state gradients: plams
- Example: Excitations SOT filter
- Example: Orbital dependent DFTB: Excitations
- Example: Excitations benchmark
- Example: Test parallelization
Vibrations, IR spectra, Normal Modes, VCD¶
- Example: GO and frequencies aspirin
- Example: Normal modes (frequencies) for aspirin
- Example: Frequencies H2O
- Example: Frequencies OH-
- Example: Frequencies H2 slab
- Example: GO and frequencies C60
- Example: Excited states frequencies
- Example: Vibration resolved electronic spectrum: plams
- Example: Vibrational circular dichroism