Contents

• About this manual
  • Further reading
  • Important constants and conversion factors
  
  
• History
  • CPMD Version 1
  • CPMD Version 2
  • CPMD Version 3
  
  
• Citation
• Installation
• Running CPMD
• Files
• Input File Reference
  • Basic rules
  • Input Sections
  • List of Keywords by Sections
  • Alphabetic List of Keywords
  • Further details of the input
  
  
• Postprocessing
  • Density files
  • xyz-files
  • TRAJECTORY-File
  • The MOVIE format
  
  
• Hints and Tricks
  • Pseudopotentials and Plane Wave Cutoff
  • Wavefunction Initialization
  • Wavefunction Convergence
  • Cell Size for Calculations with SYMMETRY 0
  • Geometry Optimization
  • Molecular Dynamics
  • Restarts
  • TDDFT
  • Perturbation Theory / Linear Response
  • Metadynamics
  • Restricted Open Shell Calculations
  • Hints on using FEMD
  • The Davidson analysis and the shared electron number
  • CPMD/Gromos QM/MM Calculations
  • Gromacs/CPMD QM/MM Calculations
  • CPMD on parallel computers
  
  
• Questions and Answers
  • How to Report Problems
  • Explanation of Warnings and Error Messages
  • Pseudopotentials
  • File Formats and Interpretation of Data
  • Input Parameter Values
  
  
• References
• Bibliography
• Index
• About this document ...