CASTEP Docs

Overview

CASTEP Docs

Home
Documentation
Documentation
- Getting Started
  Getting Started
- Ground State
  Ground State
- Geometry Optimisation
  Geometry Optimisation
  - Overview
  - Keywords
  - Constraints
  - Files
  - Tools
- Molecular Dynamics
  Molecular Dynamics
  - MD Overview
  - MD Basics
  - MD Restarts
  - MD Files
  - MD Keywords
  - MD Tools
  - PIMD
  - Hugoniostat
- Transition State Search
  Transition State Search
  - Nudged elastic band
- Exchange-Correlation (XC)
  Exchange-Correlation (XC)
- Spectral
  Spectral
- Vibrations
  Vibrations
  - Vibrations
- NMR
  NMR
  - NMR Overview
- EPR
  EPR
  - EPR Overview
- XRD
- TDDFT
  TDDFT
  - TDDFT Overview
- Delta SCF
  Delta SCF
- Pseudopotentials
  Pseudopotentials
  - Theory
  - Overview
  - Headers
  - OTFG string
- Input Files
  Input Files
- Tools
  Tools
  - Third Party Tools
- 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
- Nudged elastic band
- NMR Shielding
  NMR Shielding
- Delta SCF
  Delta SCF
- Tools
  Tools
  - Elastic Constants
Developer
Developer

Overview

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