ONETEP Documentation
7.1

Contents:

  • Starting with ONETEP
  • Working with GitHub
  • Ground State Calculation Setup
  • Correlation and Constrained DFT
  • Dynamics
  • Transition States and NEB
  • Spectroscopy and Transport
  • Population Analysis
  • QM/MM (TINKTEP) and Polarisable Embedding
  • Properties
    • Energy Decomposition Analysis (EDA)
    • Electron Localisation Descriptors
  • Relaxation
  • Density Functional Tight Binding (DFTB)
  • Performance considerations
  • Developer Area
ONETEP Documentation
  • Properties
  • View page source

Properties

Contents:

  • Energy Decomposition Analysis (EDA)
  • Electron Localisation Descriptors
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