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

• Example: Linear transit
• Example: Linear Transit periodic
• Example: PESScan ethane
• Example: PES scan and transition state search for H2 on graphene
• Example: Transition state search Ethane
• Example: TS H2O on frozen MgO
• Example: TS partial Hessian and constraints

Electronic structure of periodic systems

• Example: Effective mass

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

Phonons

• Example: Phonons graphene
• Example: Phonons with isotopes
• Example: Diamond under pressure

Stress tensor, Elasticity

• Example: Stress tensor
• Example: Analytical stress tensor Urea
• Example: Elastic tensor

Molecular Dynamics

• Example: Molecular dynamics
• Example: MD ethylene graphene
• Example: MD hydrogen
• Example: MD hydrogen long run
• Example: MD periodic

Electronic transport, NEGF

• Example: Electronic transport with NEGF
• Example: Charge transfer integrals Alq3 dimer

Analysis

• Example: Bond orders
• Example: Fragment Orbital analysis
• Example: 3D fields on a grid, QTAIM
• Example: Band structure with user-defined BZ path
• Example: NBO analyse H2O