Hints and Tricks

 
• Wavefunction Initialization
• Wavefunction Optimization
• Kohn-Sham Energies
• Geometry Optimization
• Molecular Dynamics
  • Choosing the Nosé-Hoover chain thermostat parameters
• Properties
  • Choosing the Restart Files
  • Projection of Wavefunctions
  • Population Analysis
  • Dipole Moments
• Isolated Systems