Examples
********

The *$AMSHOME/examples/dftb* directory contains many example files
that cover 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 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: 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
