CASTEP Docs

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Documentation
Documentation
- Getting Started
  Getting Started
- Ground State
  Ground State
- Geometry Optimisation
  Geometry Optimisation
  - Overview
  - Keywords
  - Constraints
  - Files
  - Tools
- Molecular Dynamics
  Molecular Dynamics
  - Overview
- Exchange-Correlation (XC)
  Exchange-Correlation (XC)
- Spectral
  Spectral
- Vibrations
  Vibrations
  - Vibrations
- NMR
  NMR
  - NMR Overview
- EPR
  EPR
  - EPR Overview
- XRD
- TDDFT
  TDDFT
  - TDDFT Overview
- Pseudopotentials
  Pseudopotentials
  - Theory
  - Overview
  - Headers
  - OTFG string
- Input Files
  Input Files
- Troubleshooting
  Troubleshooting
  - Common errors
  - Linux help
Tutorials
Tutorials
- Bonding and Charge
  Bonding and Charge
  - Plotting Charge Density
  - Population Analysis
- Bands and DOS
  Bands and DOS
- Dispersion corrections
- NMR Shielding

Tools

JMol can read a .geom file and animate the movement of atoms during the optimisation.